methyl 4-(aminomethyl)-3-bromobenzoate

methyl 4-(aminomethyl)-3-bromobenzoate

CAS: 1260679-57-9

Formula: C9H10BrNO2

SMILES: COC(=O)C1=CC(Br)=C(CN)C=C1

IUPAC: methyl 4-(aminomethyl)-3-bromobenzoate

InChI: InChI=1S/C9H10BrNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3

Composition: C (44.29%), H (4.13%), Br (32.74%), N (5.74%), O (13.11%)

Molar Mass: 244.088

Atom Count: 23

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	242.989492
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	PQHVNMAJMLQYLJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	54.18
Topological Polar Surface Area	52.32
Polarizability	20.95
Ring Count	1
Rotatable Bond Count	3

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