4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide

C16H15BrN2O3 — CID 26177953

IUPAC4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
SMILESCC(C)c1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H15BrN2O3/c1-10(2)11-4-3-5-13(8-11)18-16(20)12-6-7-14(17)15(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeySAFRPPKEJFJISB-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.73
Rot. Bonds4

About 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide

4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide (PubChem CID 26177953) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
PubChem CID26177953
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
SMILESCC(C)c1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H15BrN2O3/c1-10(2)11-4-3-5-13(8-11)18-16(20)12-6-7-14(17)15(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeySAFRPPKEJFJISB-UHFFFAOYSA-N
XLogP4.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-bromo-3-chloro-N-(3-propan-2-ylphenyl)benzamide
CID 81308165
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
CID 100803593
3-bromo-4-chloro-N-(3-propan-2-ylphenyl)benzamide
CID 107999233
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
4-bromo-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 26087185
4-hydroxy-N-[3-(1-methoxyethyl)phenyl]-3-nitrobenzamide
CID 102553914

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide (CID 26177953) is 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide is CC(C)c1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide?
The InChIKey is SAFRPPKEJFJISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10(2)11-4-3-5-13(8-11)18-16(20)12-6-7-14(17)15(9-12)19(21)22/h3-10H,1-2H3,(H,18,20).
What are the key properties of 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide?
4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide has a molecular weight of 363.21 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 26177953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).