3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid

C10H11ClN2O4 — CID 104835160

IUPAC3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1cccc(Cl)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11ClN2O4/c1-6(10(14)15)5-12-8-4-2-3-7(11)9(8)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyARBAUTIVTDCWDM-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.38
Rot. Bonds5

About 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid

3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 104835160) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
PubChem CID104835160
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1cccc(Cl)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11ClN2O4/c1-6(10(14)15)5-12-8-4-2-3-7(11)9(8)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyARBAUTIVTDCWDM-UHFFFAOYSA-N
XLogP2.38
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
CID 104835199
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
CID 104836081
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
CID 104835754
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
3-(3-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185650

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid (CID 104835160) is 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid is CC(CNc1cccc(Cl)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is ARBAUTIVTDCWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-6(10(14)15)5-12-8-4-2-3-7(11)9(8)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15).
What are the key properties of 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid?
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 258.66 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 104835160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).