4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide

C15H13BrN2O4 — CID 9495712

IUPAC4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCOc1cccc(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13BrN2O4/c1-22-12-4-2-3-10(7-12)9-17-15(19)11-5-6-13(16)14(8-11)18(20)21/h2-8H,9H2,1H3,(H,17,19)
InChIKeyDVHDILJHSHKKSN-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.30
Rot. Bonds5

About 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide

4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide (PubChem CID 9495712) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
PubChem CID9495712
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC Name4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
SMILESCOc1cccc(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13BrN2O4/c1-22-12-4-2-3-10(7-12)9-17-15(19)11-5-6-13(16)14(8-11)18(20)21/h2-8H,9H2,1H3,(H,17,19)
InChIKeyDVHDILJHSHKKSN-UHFFFAOYSA-N
XLogP3.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
3,4-difluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 30491738
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
CID 62681826
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
3-amino-N-[(3-methoxyphenyl)methyl]-4-methylbenzamide
CID 60873375

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide (CID 9495712) is 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide is COc1cccc(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide?
The InChIKey is DVHDILJHSHKKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-22-12-4-2-3-10(7-12)9-17-15(19)11-5-6-13(16)14(8-11)18(20)21/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide?
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide has a molecular weight of 365.18 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 9495712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).