N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C20H17ClN4O3 — CID 4601175

IUPACN-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN=Cc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-13-3-4-14(2)24(13)17-8-6-16(7-9-17)20(26)23-22-12-15-5-10-19(25(27)28)18(21)11-15/h3-12H,1-2H3,(H,23,26)
InChIKeyYBPMVGZNPFKILT-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.42
Rot. Bonds5

About N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 4601175) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID4601175
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN=Cc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-13-3-4-14(2)24(13)17-8-6-16(7-9-17)20(26)23-22-12-15-5-10-19(25(27)28)18(21)11-15/h3-12H,1-2H3,(H,23,26)
InChIKeyYBPMVGZNPFKILT-UHFFFAOYSA-N
XLogP4.42
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
4-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 4054579
4-chloro-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]benzamide
CID 51712109
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136919400
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5443006
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide
CID 126018279
[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5070011
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126383463
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6013916
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 50856364
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 4601175) is N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)NN=Cc2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is YBPMVGZNPFKILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-13-3-4-14(2)24(13)17-8-6-16(7-9-17)20(26)23-22-12-15-5-10-19(25(27)28)18(21)11-15/h3-12H,1-2H3,(H,23,26).
What are the key properties of N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 396.83 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 4601175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).