2-(3,4-diamino-2-chlorophenyl)acetic acid

C8H9ClN2O2 — CID 171016624

IUPAC2-(3,4-diamino-2-chlorophenyl)acetic acid
SMILESNc1ccc(CC(=O)O)c(Cl)c1N
InChIInChI=1S/C8H9ClN2O2/c9-7-4(3-6(12)13)1-2-5(10)8(7)11/h1-2H,3,10-11H2,(H,12,13)
InChIKeyPMQZYAQFTFUCMI-UHFFFAOYSA-N
MW200.63 g/mol
LogP1.13
Rot. Bonds2

About 2-(3,4-diamino-2-chlorophenyl)acetic acid

2-(3,4-diamino-2-chlorophenyl)acetic acid (PubChem CID 171016624) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 2-(3,4-diamino-2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-diamino-2-chlorophenyl)acetic acid
PubChem CID171016624
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name2-(3,4-diamino-2-chlorophenyl)acetic acid
SMILESNc1ccc(CC(=O)O)c(Cl)c1N
InChIInChI=1S/C8H9ClN2O2/c9-7-4(3-6(12)13)1-2-5(10)8(7)11/h1-2H,3,10-11H2,(H,12,13)
InChIKeyPMQZYAQFTFUCMI-UHFFFAOYSA-N
XLogP1.13
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-chloro-4-fluorophenyl)acetic acid
CID 171033959
3,4-diamino-2-chlorobenzoic acid
CID 154372958
2-(3,4-diamino-2-methoxyphenyl)acetic acid
CID 171010615
2-(3-amino-6-bromo-2-chlorophenyl)acetic acid
CID 131299170
2-(2,3-dichloro-4-methylphenyl)acetic acid
CID 119014032
2-(3,5-diamino-4-chlorophenyl)acetic acid
CID 70542529
2-(2-bromo-3,4-dichlorophenyl)acetic acid
CID 54442363
2-(6-amino-2-chloro-3-cyanophenyl)acetic acid
CID 171021725
2-(2,3,5-triaminophenyl)acetic acid
CID 66873284
2-(3-carbamoyl-2-chlorophenyl)acetic acid
CID 71239300
2-(2-amino-3,4-dihydroxyphenyl)acetic acid
CID 171338430
2-[5-amino-2-(2,3,6-trichlorophenyl)-4-pyridinyl]acetic acid
CID 134636998

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diamino-2-chlorophenyl)acetic acid?
The IUPAC name of 2-(3,4-diamino-2-chlorophenyl)acetic acid (CID 171016624) is 2-(3,4-diamino-2-chlorophenyl)acetic acid.
What is the SMILES notation for 2-(3,4-diamino-2-chlorophenyl)acetic acid?
The canonical SMILES for 2-(3,4-diamino-2-chlorophenyl)acetic acid is Nc1ccc(CC(=O)O)c(Cl)c1N.
What is the InChIKey of 2-(3,4-diamino-2-chlorophenyl)acetic acid?
The InChIKey is PMQZYAQFTFUCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c9-7-4(3-6(12)13)1-2-5(10)8(7)11/h1-2H,3,10-11H2,(H,12,13).
What are the key properties of 2-(3,4-diamino-2-chlorophenyl)acetic acid?
2-(3,4-diamino-2-chlorophenyl)acetic acid has a molecular weight of 200.63 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diamino-2-chlorophenyl)acetic acid is sourced from PubChem (CID 171016624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).