3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one

C17H13ClN2O2 — CID 139225160

IUPAC3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\Nc1cccc(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H13ClN2O2/c1-11(19-20-14-7-4-6-13(18)10-14)15-9-12-5-2-3-8-16(12)22-17(15)21/h2-10,20H,1H3/b19-11+
InChIKeyPALDQEAEGLYCKE-YBFXNURJSA-N
MW312.76 g/mol
LogP4.28
Rot. Bonds3

About 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one

3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one (PubChem CID 139225160) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
PubChem CID139225160
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\Nc1cccc(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H13ClN2O2/c1-11(19-20-14-7-4-6-13(18)10-14)15-9-12-5-2-3-8-16(12)22-17(15)21/h2-10,20H,1H3/b19-11+
InChIKeyPALDQEAEGLYCKE-YBFXNURJSA-N
XLogP4.28
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one 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-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one
CID 71739722
3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 176551010
3-chloro-N-[1-(2,4-dichlorophenyl)ethylideneamino]aniline
CID 3541372
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one
CID 139224805
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
N-[(3-chlorophenyl)methyl]-N-methyl-2-oxochromene-3-carboxamide
CID 18112537
5-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-2-chlorobenzoic acid
CID 4181543
1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
CID 171905530
4-chloro-2-[(Z)-N-(3-chloroanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 90733537
3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one
CID 90666203
N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
CID 5387144

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one?
The IUPAC name of 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one (CID 139225160) is 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one is C/C(=N\Nc1cccc(Cl)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one?
The InChIKey is PALDQEAEGLYCKE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11(19-20-14-7-4-6-13(18)10-14)15-9-12-5-2-3-8-16(12)22-17(15)21/h2-10,20H,1H3/b19-11+.
What are the key properties of 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one?
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one has a molecular weight of 312.76 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one is sourced from PubChem (CID 139225160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).