4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine

C10H14BrN3O3 — CID 158640072

IUPAC4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
SMILESCN.CNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9BrN2O3.CH5N/c1-11-9(13)6-2-3-7(5-10)8(4-6)12(14)15;1-2/h2-4H,5H2,1H3,(H,11,13);2H2,1H3
InChIKeyIAGMQTYLHGVCTL-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.42
Rot. Bonds3

About 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine

4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine (PubChem CID 158640072) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
PubChem CID158640072
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
SMILESCN.CNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9BrN2O3.CH5N/c1-11-9(13)6-2-3-7(5-10)8(4-6)12(14)15;1-2/h2-4H,5H2,1H3,(H,11,13);2H2,1H3
InChIKeyIAGMQTYLHGVCTL-UHFFFAOYSA-N
XLogP1.42
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.42
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
CID 58667772
4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
CID 20668256
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 71377223
3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide
CID 159954706
N-methyl-3-nitro-4-prop-1-ynylbenzamide
CID 57331532
4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
CID 20671397
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide
CID 23544317
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine?
The IUPAC name of 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine (CID 158640072) is 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine?
The canonical SMILES for 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine is CN.CNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine?
The InChIKey is IAGMQTYLHGVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3.CH5N/c1-11-9(13)6-2-3-7(5-10)8(4-6)12(14)15;1-2/h2-4H,5H2,1H3,(H,11,13);2H2,1H3.
What are the key properties of 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine?
4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine has a molecular weight of 304.14 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine is sourced from PubChem (CID 158640072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).