2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid

C10H7ClN2O6 — CID 19592943

IUPAC2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H7ClN2O6/c11-5-1-2-7(8(3-5)13(18)19)12-4-6(9(14)15)10(16)17/h1-4,12H,(H,14,15)(H,16,17)
InChIKeyMRMYBEBDPKBMSM-UHFFFAOYSA-N
MW286.63 g/mol
LogP1.71
Rot. Bonds5

About 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid

2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid (PubChem CID 19592943) has the molecular formula C10H7ClN2O6 and a molecular weight of 286.63 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid
PubChem CID19592943
Molecular FormulaC10H7ClN2O6
Molecular Weight286.63 g/mol
Exact Mass286.00
IUPAC Name2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H7ClN2O6/c11-5-1-2-7(8(3-5)13(18)19)12-4-6(9(14)15)10(16)17/h1-4,12H,(H,14,15)(H,16,17)
InChIKeyMRMYBEBDPKBMSM-UHFFFAOYSA-N
XLogP1.71
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.63
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic 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

2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
CID 139392419
N-(4-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601732
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
CID 4136963
2-(4-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 62697134
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea
CID 91621927
(2S)-2-amino-N-(4-chloro-2-nitrophenyl)-2-phenylacetamide
CID 104897258

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid?
The IUPAC name of 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid (CID 19592943) is 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid?
The canonical SMILES for 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid is O=C(O)C(=CNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid?
The InChIKey is MRMYBEBDPKBMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O6/c11-5-1-2-7(8(3-5)13(18)19)12-4-6(9(14)15)10(16)17/h1-4,12H,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid?
2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid has a molecular weight of 286.63 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid is sourced from PubChem (CID 19592943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).