3-nitro-5-(4-sulfanylbut-1-enyl)benzamide

C11H12N2O3S — CID 170479201

IUPAC3-nitro-5-(4-sulfanylbut-1-enyl)benzamide
SMILESNC(=O)c1cc(C=CCCS)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O3S/c12-11(14)9-5-8(3-1-2-4-17)6-10(7-9)13(15)16/h1,3,5-7,17H,2,4H2,(H2,12,14)
InChIKeyLYDQRGMUFRSZNR-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.03
Rot. Bonds5

About 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide

3-nitro-5-(4-sulfanylbut-1-enyl)benzamide (PubChem CID 170479201) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide.

Molecular Properties

Compound Name3-nitro-5-(4-sulfanylbut-1-enyl)benzamide
PubChem CID170479201
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name3-nitro-5-(4-sulfanylbut-1-enyl)benzamide
SMILESNC(=O)c1cc(C=CCCS)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O3S/c12-11(14)9-5-8(3-1-2-4-17)6-10(7-9)13(15)16/h1,3,5-7,17H,2,4H2,(H2,12,14)
InChIKeyLYDQRGMUFRSZNR-UHFFFAOYSA-N
XLogP2.03
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate
CID 170480993
3-(2-cyanoethenyl)-5-nitrobenzamide
CID 169484216
3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478938
3,5-dinitrobenzamide;hydrochloride
CID 172864761
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
CID 170478924
ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate
CID 139665468
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489364
4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487835

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide?
The IUPAC name of 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide (CID 170479201) is 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide.
What is the SMILES notation for 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide?
The canonical SMILES for 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide is NC(=O)c1cc(C=CCCS)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide?
The InChIKey is LYDQRGMUFRSZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c12-11(14)9-5-8(3-1-2-4-17)6-10(7-9)13(15)16/h1,3,5-7,17H,2,4H2,(H2,12,14).
What are the key properties of 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide?
3-nitro-5-(4-sulfanylbut-1-enyl)benzamide has a molecular weight of 252.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(4-sulfanylbut-1-enyl)benzamide is sourced from PubChem (CID 170479201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).