3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid

C12H12Cl2N2O4 — CID 106891099

IUPAC3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid
SMILESO=C(O)CCN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CC1
InChIInChI=1S/C12H12Cl2N2O4/c13-9-5-8(16(19)20)6-10(14)12(9)15(7-1-2-7)4-3-11(17)18/h5-7H,1-4H2,(H,17,18)
InChIKeyQUIKHDVIEAOGHY-UHFFFAOYSA-N
MW319.14 g/mol
LogP3.35
Rot. Bonds6

About 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid

3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid (PubChem CID 106891099) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid
PubChem CID106891099
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid
SMILESO=C(O)CCN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CC1
InChIInChI=1S/C12H12Cl2N2O4/c13-9-5-8(16(19)20)6-10(14)12(9)15(7-1-2-7)4-3-11(17)18/h5-7H,1-4H2,(H,17,18)
InChIKeyQUIKHDVIEAOGHY-UHFFFAOYSA-N
XLogP3.35
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 53.35
H-Bond Donors ≤ 51
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-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic 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

3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid
CID 102769699
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281
3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970
2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
CID 107190208
3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 63746336
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150
3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid
CID 107190058
3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid
CID 82814275

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid?
The IUPAC name of 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid (CID 106891099) is 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid?
The canonical SMILES for 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid is O=C(O)CCN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CC1.
What is the InChIKey of 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid?
The InChIKey is QUIKHDVIEAOGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c13-9-5-8(16(19)20)6-10(14)12(9)15(7-1-2-7)4-3-11(17)18/h5-7H,1-4H2,(H,17,18).
What are the key properties of 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid?
3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid has a molecular weight of 319.14 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid is sourced from PubChem (CID 106891099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).