4-{[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid

4-{[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid

CAS: 351163-31-0

Formula: C16H19NO3

SMILES: CC1(C)CC(=O)C=C(C1)NCC1=CC=C(C=C1)C(O)=O

IUPAC: 4-{[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid

InChI: InChI=1S/C16H19NO3/c1-16(2)8-13(7-14(18)9-16)17-10-11-3-5-12(6-4-11)15(19)20/h3-7,17H,8-10H2,1-2H3,(H,19,20)

Composition: C (70.31%), H (7.01%), N (5.12%), O (17.56%)

Molar Mass: 273.332

Atom Count: 39

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	273.136493476
Formal Charge	0
FSP3	0.37
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	HLPHVUQJWWDIJD-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	78.71
Topological Polar Surface Area	66.4
Polarizability	29.46
Ring Count	2
Rotatable Bond Count	4

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