3-bromo-6-methyl-2-nitroaniline

C7H7BrN2O2 — CID 84726344

IUPAC3-bromo-6-methyl-2-nitroaniline
SMILESCc1ccc(Br)c([N+](=O)[O-])c1N
InChIInChI=1S/C7H7BrN2O2/c1-4-2-3-5(8)7(6(4)9)10(11)12/h2-3H,9H2,1H3
InChIKeySXBGZRZTHZCRTI-UHFFFAOYSA-N
MW231.05 g/mol
LogP2.25
Rot. Bonds1

About 3-bromo-6-methyl-2-nitroaniline

3-bromo-6-methyl-2-nitroaniline (PubChem CID 84726344) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is 3-bromo-6-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-bromo-6-methyl-2-nitroaniline
PubChem CID84726344
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name3-bromo-6-methyl-2-nitroaniline
SMILESCc1ccc(Br)c([N+](=O)[O-])c1N
InChIInChI=1S/C7H7BrN2O2/c1-4-2-3-5(8)7(6(4)9)10(11)12/h2-3H,9H2,1H3
InChIKeySXBGZRZTHZCRTI-UHFFFAOYSA-N
XLogP2.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
(3-bromo-6-methyl-2-nitrophenyl)methanol
CID 130776681
6-methyl-3-methylsulfonyl-2-nitroaniline
CID 117059426
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
4-bromo-2-nitrobenzene-1,3-diamine
CID 75365891
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1,2,4-tribromo-3-nitrobenzene
CID 118837685
1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548
6-bromo-3-methyl-2-nitrobenzoyl chloride
CID 130787895
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
3-methoxy-2,6-dimethylaniline;1-methoxy-2,4-dimethyl-3-nitrobenzene
CID 160582326
1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118839921

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2-nitroaniline?
The IUPAC name of 3-bromo-6-methyl-2-nitroaniline (CID 84726344) is 3-bromo-6-methyl-2-nitroaniline.
What is the SMILES notation for 3-bromo-6-methyl-2-nitroaniline?
The canonical SMILES for 3-bromo-6-methyl-2-nitroaniline is Cc1ccc(Br)c([N+](=O)[O-])c1N.
What is the InChIKey of 3-bromo-6-methyl-2-nitroaniline?
The InChIKey is SXBGZRZTHZCRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-4-2-3-5(8)7(6(4)9)10(11)12/h2-3H,9H2,1H3.
What are the key properties of 3-bromo-6-methyl-2-nitroaniline?
3-bromo-6-methyl-2-nitroaniline has a molecular weight of 231.05 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2-nitroaniline is sourced from PubChem (CID 84726344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).