4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile

C12H8ClN3O2S — CID 79428041

IUPAC4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Cl)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O2S/c13-9-4-10(19-7-9)6-15-11-2-1-8(5-14)3-12(11)16(17)18/h1-4,7,15H,6H2
InChIKeyBNMBVDPXPBZIAO-UHFFFAOYSA-N
MW293.74 g/mol
LogP3.79
Rot. Bonds4

About 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile

4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile (PubChem CID 79428041) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
PubChem CID79428041
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Cl)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O2S/c13-9-4-10(19-7-9)6-15-11-2-1-8(5-14)3-12(11)16(17)18/h1-4,7,15H,6H2
InChIKeyBNMBVDPXPBZIAO-UHFFFAOYSA-N
XLogP3.79
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
CID 78965483
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile (CID 79428041) is 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCc2cc(Cl)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile?
The InChIKey is BNMBVDPXPBZIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c13-9-4-10(19-7-9)6-15-11-2-1-8(5-14)3-12(11)16(17)18/h1-4,7,15H,6H2.
What are the key properties of 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile?
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile has a molecular weight of 293.74 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 79428041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).