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1,3-dimethyl 5-(aminomethyl)benzene-1,3-dicarboxylate

1,3-dimethyl 5-(aminomethyl)benzene-1,3-dicarboxylate

CAS: 1220529-82-7

Formula: C11H13NO4

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

IUPAC: 1,3-dimethyl 5-(aminomethyl)benzene-1,3-dicarboxylate

InChI: InChI=1S/C11H13NO4/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5H,6,12H2,1-2H3

Composition: C (59.19%), H (5.87%), N (6.27%), O (28.67%)

Molar Mass: 223.228

Atom Count: 29

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 223.084457903
Formal Charge 0
FSP3 0.27
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey VCPZJTZIGFWICK-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 58.58
Topological Polar Surface Area 78.62
Polarizability 22.56
Ring Count 1
Rotatable Bond Count 5

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