N-bromo-2-methyl-6-nitroaniline

C7H7BrN2O2 — CID 140553007

IUPACN-bromo-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NBr
InChIInChI=1S/C7H7BrN2O2/c1-5-3-2-4-6(10(11)12)7(5)9-8/h2-4,9H,1H3
InChIKeyFBNVHWHSYRUJHW-UHFFFAOYSA-N
MW231.05 g/mol
LogP2.63
Rot. Bonds2

About N-bromo-2-methyl-6-nitroaniline

N-bromo-2-methyl-6-nitroaniline (PubChem CID 140553007) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is N-bromo-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-bromo-2-methyl-6-nitroaniline
PubChem CID140553007
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC NameN-bromo-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NBr
InChIInChI=1S/C7H7BrN2O2/c1-5-3-2-4-6(10(11)12)7(5)9-8/h2-4,9H,1H3
InChIKeyFBNVHWHSYRUJHW-UHFFFAOYSA-N
XLogP2.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-bromo-2-nitro-6-(trifluoromethyl)aniline
CID 150445517
N-(2-methyl-6-nitrophenyl)benzamide
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2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline
CID 115551470
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
CID 113471825
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
4-methyl-N-(2-methyl-6-nitrophenyl)piperazin-1-amine
CID 83026355
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539

Frequently Asked Questions

What is the IUPAC name of N-bromo-2-methyl-6-nitroaniline?
The IUPAC name of N-bromo-2-methyl-6-nitroaniline (CID 140553007) is N-bromo-2-methyl-6-nitroaniline.
What is the SMILES notation for N-bromo-2-methyl-6-nitroaniline?
The canonical SMILES for N-bromo-2-methyl-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NBr.
What is the InChIKey of N-bromo-2-methyl-6-nitroaniline?
The InChIKey is FBNVHWHSYRUJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-5-3-2-4-6(10(11)12)7(5)9-8/h2-4,9H,1H3.
What are the key properties of N-bromo-2-methyl-6-nitroaniline?
N-bromo-2-methyl-6-nitroaniline has a molecular weight of 231.05 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-2-methyl-6-nitroaniline is sourced from PubChem (CID 140553007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).