3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

C13H12ClN3O — CID 137261799

IUPAC3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1Cl
InChIInChI=1S/C13H12ClN3O/c1-9-4-5-10(7-12(9)14)13(18)17-16-8-11-3-2-6-15-11/h2-8,15H,1H3,(H,17,18)/b16-8+
InChIKeyHYNSJFXXXHGAOG-LZYBPNLTSA-N
MW261.71 g/mol
LogP2.74
Rot. Bonds3

About 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (PubChem CID 137261799) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
PubChem CID137261799
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1Cl
InChIInChI=1S/C13H12ClN3O/c1-9-4-5-10(7-12(9)14)13(18)17-16-8-11-3-2-6-15-11/h2-8,15H,1H3,(H,17,18)/b16-8+
InChIKeyHYNSJFXXXHGAOG-LZYBPNLTSA-N
XLogP2.74
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.74
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

4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135521573
3-methyl-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135801543
4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 3407226
3-hydroxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135645943
2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 904379
6-methyl-N-(1H-pyrrol-2-ylmethylideneamino)pyridine-3-carboxamide
CID 935068
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500
3-bromo-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135403168
3-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137054719
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135688246
3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 139795288
3-chloro-4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 126058288

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The IUPAC name of 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (CID 137261799) is 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is Cc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The InChIKey is HYNSJFXXXHGAOG-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-9-4-5-10(7-12(9)14)13(18)17-16-8-11-3-2-6-15-11/h2-8,15H,1H3,(H,17,18)/b16-8+.
What are the key properties of 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide has a molecular weight of 261.71 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 137261799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).