4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide

C15H13BrN2O3S — CID 78801601

IUPAC4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
SMILESC=CCN(Cc1cccs1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13BrN2O3S/c1-2-7-17(10-12-4-3-8-22-12)15(19)11-5-6-13(16)14(9-11)18(20)21/h2-6,8-9H,1,7,10H2
InChIKeyUNGGKLYCZARMMJ-UHFFFAOYSA-N
MW381.25 g/mol
LogP4.25
Rot. Bonds6

About 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide

4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 78801601) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
PubChem CID78801601
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
SMILESC=CCN(Cc1cccs1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13BrN2O3S/c1-2-7-17(10-12-4-3-8-22-12)15(19)11-5-6-13(16)14(9-11)18(20)21/h2-6,8-9H,1,7,10H2
InChIKeyUNGGKLYCZARMMJ-UHFFFAOYSA-N
XLogP4.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-chloro-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801544
4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 16960919
4-(diethylsulfamoyl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801560
N-prop-2-enyl-4-(prop-2-enylsulfamoyl)-N-(thiophen-2-ylmethyl)benzamide
CID 18116029
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
4-methoxy-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 17438424
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide
CID 3957992
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166650
3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18114264
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide (CID 78801601) is 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide is C=CCN(Cc1cccs1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is UNGGKLYCZARMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c1-2-7-17(10-12-4-3-8-22-12)15(19)11-5-6-13(16)14(9-11)18(20)21/h2-6,8-9H,1,7,10H2.
What are the key properties of 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide?
4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 381.25 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 78801601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).