2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide

C12H8ClN3O3S — CID 871807

IUPAC2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1cccs1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H8ClN3O3S/c13-11-6-8(16(18)19)3-4-10(11)12(17)15-14-7-9-2-1-5-20-9/h1-7H,(H,15,17)
InChIKeyBGXIIDDKYPESKW-UHFFFAOYSA-N
MW309.73 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide

2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide (PubChem CID 871807) has the molecular formula C12H8ClN3O3S and a molecular weight of 309.73 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
PubChem CID871807
Molecular FormulaC12H8ClN3O3S
Molecular Weight309.73 g/mol
Exact Mass309.00
IUPAC Name2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1cccs1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H8ClN3O3S/c13-11-6-8(16(18)19)3-4-10(11)12(17)15-14-7-9-2-1-5-20-9/h1-7H,(H,15,17)
InChIKeyBGXIIDDKYPESKW-UHFFFAOYSA-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

2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide
CID 6896329
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5416771
2-chloro-N-[(2-fluorophenyl)methylideneamino]-4-nitrobenzamide
CID 4520200
2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
CID 5334573
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
2-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-4-nitrobenzamide
CID 5413434
2-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 4136814
2-(4-nitrophenoxy)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5428360
2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135900983

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide (CID 871807) is 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide is O=C(NN=Cc1cccs1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The InChIKey is BGXIIDDKYPESKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3S/c13-11-6-8(16(18)19)3-4-10(11)12(17)15-14-7-9-2-1-5-20-9/h1-7H,(H,15,17).
What are the key properties of 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
2-chloro-4-nitro-N-(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 2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 871807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).