4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

C12H9ClN4O3 — CID 3407226

IUPAC4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccc[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN4O3/c13-10-4-3-8(6-11(10)17(19)20)12(18)16-15-7-9-2-1-5-14-9/h1-7,14H,(H,16,18)
InChIKeyDQDYJHNNXYDZIE-UHFFFAOYSA-N
MW292.68 g/mol
LogP2.34
Rot. Bonds4

About 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (PubChem CID 3407226) has the molecular formula C12H9ClN4O3 and a molecular weight of 292.68 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
PubChem CID3407226
Molecular FormulaC12H9ClN4O3
Molecular Weight292.68 g/mol
Exact Mass292.04
IUPAC Name4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccc[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN4O3/c13-10-4-3-8(6-11(10)17(19)20)12(18)16-15-7-9-2-1-5-14-9/h1-7,14H,(H,16,18)
InChIKeyDQDYJHNNXYDZIE-UHFFFAOYSA-N
XLogP2.34
TPSA100.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135425021
4-chloro-N-[(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3405547
3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137261799
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135521573
4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5416771
N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide
CID 3406553
4-chloro-3-nitro-N-[(Z)-pyridin-3-ylmethylideneamino]benzamide
CID 5416780
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
3-hydroxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135645943
2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 904379
3-methyl-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135801543
3-bromo-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135403168

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (CID 3407226) is 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is O=C(NN=Cc1ccc[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The InChIKey is DQDYJHNNXYDZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3/c13-10-4-3-8(6-11(10)17(19)20)12(18)16-15-7-9-2-1-5-14-9/h1-7,14H,(H,16,18).
What are the key properties of 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide has a molecular weight of 292.68 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 3407226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).