N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide

C15H13BrN2O5 — CID 3533545

IUPACN-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C15H13BrN2O5/c1-22-13-6-4-10(8-11(13)16)17-15(19)9-3-5-14(23-2)12(7-9)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyHISUVTWXJODYCL-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.63
Rot. Bonds5

About N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide

N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide (PubChem CID 3533545) has the molecular formula C15H13BrN2O5 and a molecular weight of 381.18 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
PubChem CID3533545
Molecular FormulaC15H13BrN2O5
Molecular Weight381.18 g/mol
Exact Mass380.00
IUPAC NameN-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C15H13BrN2O5/c1-22-13-6-4-10(8-11(13)16)17-15(19)9-3-5-14(23-2)12(7-9)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyHISUVTWXJODYCL-UHFFFAOYSA-N
XLogP3.63
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
CID 3548718
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide
CID 9100253
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26697659
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 2205336
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide (CID 3533545) is N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is HISUVTWXJODYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5/c1-22-13-6-4-10(8-11(13)16)17-15(19)9-3-5-14(23-2)12(7-9)18(20)21/h3-8H,1-2H3,(H,17,19).
What are the key properties of N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide?
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 381.18 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 3533545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).