2-(3,5-diamino-4-chlorophenyl)acetic acid

C8H9ClN2O2 — CID 70542529

IUPAC2-(3,5-diamino-4-chlorophenyl)acetic acid
SMILESNc1cc(CC(=O)O)cc(N)c1Cl
InChIInChI=1S/C8H9ClN2O2/c9-8-5(10)1-4(2-6(8)11)3-7(12)13/h1-2H,3,10-11H2,(H,12,13)
InChIKeyPFFYWZFCQRGNTF-UHFFFAOYSA-N
MW200.63 g/mol
LogP1.13
Rot. Bonds2

About 2-(3,5-diamino-4-chlorophenyl)acetic acid

2-(3,5-diamino-4-chlorophenyl)acetic acid (PubChem CID 70542529) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 2-(3,5-diamino-4-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3,5-diamino-4-chlorophenyl)acetic acid
PubChem CID70542529
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name2-(3,5-diamino-4-chlorophenyl)acetic acid
SMILESNc1cc(CC(=O)O)cc(N)c1Cl
InChIInChI=1S/C8H9ClN2O2/c9-8-5(10)1-4(2-6(8)11)3-7(12)13/h1-2H,3,10-11H2,(H,12,13)
InChIKeyPFFYWZFCQRGNTF-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-5-bromo-4-chlorophenyl)acetic acid
CID 131299171
2-(3-amino-4-bromo-5-chlorophenyl)acetic acid
CID 131299172
2-(3-amino-4,5-dibromophenyl)acetic acid
CID 171033980
2-(3,4-diamino-5-methylphenyl)acetic acid
CID 171013665
2-(3-amino-4-bromo-5-fluorophenyl)acetic acid
CID 131517658
2-(4-acetyl-3-amino-5-methylphenyl)acetic acid
CID 54067332
2-(4-chloro-3-hydroxy-5-methylphenyl)acetic acid
CID 84775971
2-(3,4-diamino-2-chlorophenyl)acetic acid
CID 171016624
potassium 2-(4-amino-3,5-diiodophenyl)acetic acid
CID 54609109
2-(4-amino-3-chloro-5-methoxyphenyl)acetic acid
CID 91620100
2-(3-bromo-4-chloro-5-fluorophenyl)acetic acid
CID 83902718
2-(3-amino-4-ethenylphenyl)acetic acid
CID 54099246

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diamino-4-chlorophenyl)acetic acid?
The IUPAC name of 2-(3,5-diamino-4-chlorophenyl)acetic acid (CID 70542529) is 2-(3,5-diamino-4-chlorophenyl)acetic acid.
What is the SMILES notation for 2-(3,5-diamino-4-chlorophenyl)acetic acid?
The canonical SMILES for 2-(3,5-diamino-4-chlorophenyl)acetic acid is Nc1cc(CC(=O)O)cc(N)c1Cl.
What is the InChIKey of 2-(3,5-diamino-4-chlorophenyl)acetic acid?
The InChIKey is PFFYWZFCQRGNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c9-8-5(10)1-4(2-6(8)11)3-7(12)13/h1-2H,3,10-11H2,(H,12,13).
What are the key properties of 2-(3,5-diamino-4-chlorophenyl)acetic acid?
2-(3,5-diamino-4-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-(3,5-diamino-4-chlorophenyl)acetic acid is sourced from PubChem (CID 70542529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).