2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

C12H10ClN3O — CID 904379

IUPAC2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccc[nH]1)c1ccccc1Cl
InChIInChI=1S/C12H10ClN3O/c13-11-6-2-1-5-10(11)12(17)16-15-8-9-4-3-7-14-9/h1-8,14H,(H,16,17)
InChIKeyDECXONDLBQUAQH-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.43
Rot. Bonds3

About 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (PubChem CID 904379) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
PubChem CID904379
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccc[nH]1)c1ccccc1Cl
InChIInChI=1S/C12H10ClN3O/c13-11-6-2-1-5-10(11)12(17)16-15-8-9-4-3-7-14-9/h1-8,14H,(H,16,17)
InChIKeyDECXONDLBQUAQH-UHFFFAOYSA-N
XLogP2.43
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.43
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

2-fluoro-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136713264
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135688246
2-[(2-chlorophenyl)methoxy]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 2477343
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135521573
3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137261799
3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 137226391
N-(1H-pyrrol-2-ylmethylideneamino)cyclopropanecarboxamide
CID 4548448
N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 135444093
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339
4-benzamido-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135696885
2-chloro-N-[(Z)-(2,6-dimethylphenyl)methylideneamino]benzamide
CID 7416956
4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 3407226

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The IUPAC name of 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (CID 904379) is 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The canonical SMILES for 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is O=C(NN=Cc1ccc[nH]1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The InChIKey is DECXONDLBQUAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-11-6-2-1-5-10(11)12(17)16-15-8-9-4-3-7-14-9/h1-8,14H,(H,16,17).
What are the key properties of 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide has a molecular weight of 247.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 904379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).