4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide

C12H8ClN3O3S — CID 5416771

IUPAC4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
SMILESO=C(N/N=C\c1cccs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O3S/c13-10-4-3-8(6-11(10)16(18)19)12(17)15-14-7-9-2-1-5-20-9/h1-7H,(H,15,17)/b14-7-
InChIKeyYSBFYEZMLWPGRV-AUWJEWJLSA-N
MW309.73 g/mol
LogP3.07
Rot. Bonds4

About 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide

4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 5416771) has the molecular formula C12H8ClN3O3S and a molecular weight of 309.73 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
PubChem CID5416771
Molecular FormulaC12H8ClN3O3S
Molecular Weight309.73 g/mol
Exact Mass309.00
IUPAC Name4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
SMILESO=C(N/N=C\c1cccs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O3S/c13-10-4-3-8(6-11(10)16(18)19)12(17)15-14-7-9-2-1-5-20-9/h1-7H,(H,15,17)/b14-7-
InChIKeyYSBFYEZMLWPGRV-AUWJEWJLSA-N
XLogP3.07
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 4136814
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214
3-chloro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 691642
4-chloro-N-[(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3405547
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 871807
4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 3407226
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
4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5413555
3-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 795193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide (CID 5416771) is 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide is O=C(N/N=C\c1cccs1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide?
The InChIKey is YSBFYEZMLWPGRV-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H8ClN3O3S/c13-10-4-3-8(6-11(10)16(18)19)12(17)15-14-7-9-2-1-5-20-9/h1-7H,(H,15,17)/b14-7-.
What are the key properties of 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide?
4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 309.73 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 5416771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).