3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide

C14H10BrN3O6 — CID 17358287

IUPAC3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)c2cccc(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O6/c1-24-13-11(17(20)21)6-10(7-12(13)18(22)23)16-14(19)8-3-2-4-9(15)5-8/h2-7H,1H3,(H,16,19)
InChIKeyINFUAVBHDVTTRA-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.53
Rot. Bonds5

About 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide

3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide (PubChem CID 17358287) has the molecular formula C14H10BrN3O6 and a molecular weight of 396.15 g/mol. Its IUPAC name is 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
PubChem CID17358287
Molecular FormulaC14H10BrN3O6
Molecular Weight396.15 g/mol
Exact Mass394.98
IUPAC Name3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)c2cccc(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O6/c1-24-13-11(17(20)21)6-10(7-12(13)18(22)23)16-14(19)8-3-2-4-9(15)5-8/h2-7H,1H3,(H,16,19)
InChIKeyINFUAVBHDVTTRA-UHFFFAOYSA-N
XLogP3.53
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 34655216
N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide
CID 17050362
3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide
CID 112832453
3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3611038
4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26697659
3,5-dichloro-4-methoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17050523
4-butoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17050202
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358480
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
3-bromo-N-(2-hydroxy-6-nitrophenyl)benzamide
CID 107681117
3-bromo-N-(2,4-dimethyl-6-nitrophenyl)benzamide
CID 2940333
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
CID 17358447

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide?
The IUPAC name of 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide (CID 17358287) is 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide.
What is the SMILES notation for 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide?
The canonical SMILES for 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide is COc1c([N+](=O)[O-])cc(NC(=O)c2cccc(Br)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide?
The InChIKey is INFUAVBHDVTTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O6/c1-24-13-11(17(20)21)6-10(7-12(13)18(22)23)16-14(19)8-3-2-4-9(15)5-8/h2-7H,1H3,(H,16,19).
What are the key properties of 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide?
3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide has a molecular weight of 396.15 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide is sourced from PubChem (CID 17358287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).