5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid

C15H13ClN2O4 — CID 20636250

IUPAC5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid
SMILESNc1cc(C(=O)O)c(Cl)cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C15H13ClN2O4/c16-11-7-13(12(17)6-10(11)14(19)20)18-15(21)22-8-9-4-2-1-3-5-9/h1-7H,8,17H2,(H,18,21)(H,19,20)
InChIKeyYQNJFIUPCALBKA-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.37
Rot. Bonds4

About 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid

5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 20636250) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID20636250
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid
SMILESNc1cc(C(=O)O)c(Cl)cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C15H13ClN2O4/c16-11-7-13(12(17)6-10(11)14(19)20)18-15(21)22-8-9-4-2-1-3-5-9/h1-7H,8,17H2,(H,18,21)(H,19,20)
InChIKeyYQNJFIUPCALBKA-UHFFFAOYSA-N
XLogP3.37
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
benzyl N-[2-(2-aminophenyl)phenyl]carbamate
CID 68787776
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
CID 167716763
2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid
CID 90965198
benzyl N-(4-carbamoyl-2-chloro-5-methoxyphenyl)carbamate
CID 173319571
benzyl N-(5-chloroquinolin-8-yl)carbamate
CID 130156860
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(2-iodophenyl)carbamate
CID 10959121
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid
CID 158287877

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid (CID 20636250) is 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid is Nc1cc(C(=O)O)c(Cl)cc1NC(=O)OCc1ccccc1.
What is the InChIKey of 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is YQNJFIUPCALBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-11-7-13(12(17)6-10(11)14(19)20)18-15(21)22-8-9-4-2-1-3-5-9/h1-7H,8,17H2,(H,18,21)(H,19,20).
What are the key properties of 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid?
5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 320.73 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 20636250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).