1,4-dimethyl 2-(2-chloropropanamido)benzene-1,4-dicarboxylate

1,4-dimethyl 2-(2-chloropropanamido)benzene-1,4-dicarboxylate

CAS: 956576-40-2

Formula: C13H14ClNO5

SMILES: COC(=O)C1=CC(NC(=O)C(C)Cl)=C(C=C1)C(=O)OC

IUPAC: 1,4-dimethyl 2-(2-chloropropanamido)benzene-1,4-dicarboxylate

InChI: InChI=1/C13H14ClNO5/c1-7(14)11(16)15-10-6-8(12(17)19-2)4-5-9(10)13(18)20-3/h4-7H,1-3H3,(H,15,16)

Composition: C (52.10%), H (4.71%), Cl (11.83%), N (4.67%), O (26.69%)

Molar Mass: 299.71

Atom Count: 34

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	299.0560503
Formal Charge	0
FSP3	0.31
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	MFEMBWXBVABUFJ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	74.22
Topological Polar Surface Area	81.7
Polarizability	27.86
Ring Count	1
Rotatable Bond Count	6

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