4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C12H9Cl2N3O — CID 75967913

IUPAC4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESO=C(NN=Cc1ccc(Cl)cc1)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H9Cl2N3O/c13-9-3-1-8(2-4-9)6-16-17-12(18)11-5-10(14)7-15-11/h1-7,15H,(H,17,18)
InChIKeyFCNYVBYIIJXYGX-UHFFFAOYSA-N
MW282.13 g/mol
LogP3.09
Rot. Bonds3

About 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide

4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 75967913) has the molecular formula C12H9Cl2N3O and a molecular weight of 282.13 g/mol. Its IUPAC name is 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID75967913
Molecular FormulaC12H9Cl2N3O
Molecular Weight282.13 g/mol
Exact Mass281.01
IUPAC Name4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESO=C(NN=Cc1ccc(Cl)cc1)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H9Cl2N3O/c13-9-3-1-8(2-4-9)6-16-17-12(18)11-5-10(14)7-15-11/h1-7,15H,(H,17,18)
InChIKeyFCNYVBYIIJXYGX-UHFFFAOYSA-N
XLogP3.09
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820
4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6869074
N-[(4-chlorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 760857
N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 21204570
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 6862320
1-amino-3-[(E)-(4-chlorophenyl)methylideneamino]urea
CID 88822075
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
N-[(4-acetamidophenyl)methylideneamino]-4-chlorobenzamide
CID 2691882
N-[(E)-[4-[(4-chlorophenyl)iminomethyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 71816318

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 75967913) is 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide is O=C(NN=Cc1ccc(Cl)cc1)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is FCNYVBYIIJXYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O/c13-9-3-1-8(2-4-9)6-16-17-12(18)11-5-10(14)7-15-11/h1-7,15H,(H,17,18).
What are the key properties of 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 282.13 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 75967913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).