3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide

C10H11BrN2O4 — CID 90083348

IUPAC3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide
SMILESCOc1cc(C(N)=O)c([N+](=O)[O-])c(CBr)c1C
InChIInChI=1S/C10H11BrN2O4/c1-5-7(4-11)9(13(15)16)6(10(12)14)3-8(5)17-2/h3H,4H2,1-2H3,(H2,12,14)
InChIKeyYLTVJBBFYNLCCM-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.91
Rot. Bonds4

About 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide

3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide (PubChem CID 90083348) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide
PubChem CID90083348
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide
SMILESCOc1cc(C(N)=O)c([N+](=O)[O-])c(CBr)c1C
InChIInChI=1S/C10H11BrN2O4/c1-5-7(4-11)9(13(15)16)6(10(12)14)3-8(5)17-2/h3H,4H2,1-2H3,(H2,12,14)
InChIKeyYLTVJBBFYNLCCM-UHFFFAOYSA-N
XLogP1.91
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
2,4-dichloro-5-methoxy-3-nitrobenzamide
CID 175668713
5-formyl-3-methoxy-2-nitrobenzamide
CID 171023186
3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
CID 22046727
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
2-amino-3-bromo-5-methoxy-4-methylbenzamide
CID 172598831
4-bromo-5-methoxy-2-methylbenzamide
CID 168987253
3-bromo-5-methyl-2-nitrobenzamide
CID 130924275
methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate
CID 141093275
methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
3-iodo-5-methoxy-4-nitrobenzamide
CID 171011941
2,5-dimethoxy-4-methylbenzamide
CID 82491295

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide?
The IUPAC name of 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide (CID 90083348) is 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide.
What is the SMILES notation for 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide?
The canonical SMILES for 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide is COc1cc(C(N)=O)c([N+](=O)[O-])c(CBr)c1C.
What is the InChIKey of 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide?
The InChIKey is YLTVJBBFYNLCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-5-7(4-11)9(13(15)16)6(10(12)14)3-8(5)17-2/h3H,4H2,1-2H3,(H2,12,14).
What are the key properties of 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide?
3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide has a molecular weight of 303.11 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide is sourced from PubChem (CID 90083348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).