3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile

C14H7BrN2O3S — CID 5025861

IUPAC3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)s1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H7BrN2O3S/c15-13-5-4-12(21-13)7-10(8-16)14(18)9-2-1-3-11(6-9)17(19)20/h1-7H
InChIKeyDNECJVNWRIUXSD-UHFFFAOYSA-N
MW363.19 g/mol
LogP4.21
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile

3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 5025861) has the molecular formula C14H7BrN2O3S and a molecular weight of 363.19 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID5025861
Molecular FormulaC14H7BrN2O3S
Molecular Weight363.19 g/mol
Exact Mass361.94
IUPAC Name3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)s1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H7BrN2O3S/c15-13-5-4-12(21-13)7-10(8-16)14(18)9-2-1-3-11(6-9)17(19)20/h1-7H
InChIKeyDNECJVNWRIUXSD-UHFFFAOYSA-N
XLogP4.21
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381699
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185
(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683612
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 5025861) is 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile is N#CC(=Cc1ccc(Br)s1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is DNECJVNWRIUXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O3S/c15-13-5-4-12(21-13)7-10(8-16)14(18)9-2-1-3-11(6-9)17(19)20/h1-7H.
What are the key properties of 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 363.19 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 5025861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).