5-bromo-N,2-dimethyl-3-nitroaniline

C8H9BrN2O2 — CID 126989702

IUPAC5-bromo-N,2-dimethyl-3-nitroaniline
SMILESCNc1cc(Br)cc([N+](=O)[O-])c1C
InChIInChI=1S/C8H9BrN2O2/c1-5-7(10-2)3-6(9)4-8(5)11(12)13/h3-4,10H,1-2H3
InChIKeyAPVZBWMWOMHYGE-UHFFFAOYSA-N
MW245.08 g/mol
LogP2.71
Rot. Bonds2

About 5-bromo-N,2-dimethyl-3-nitroaniline

5-bromo-N,2-dimethyl-3-nitroaniline (PubChem CID 126989702) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 5-bromo-N,2-dimethyl-3-nitroaniline.

Molecular Properties

Compound Name5-bromo-N,2-dimethyl-3-nitroaniline
PubChem CID126989702
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name5-bromo-N,2-dimethyl-3-nitroaniline
SMILESCNc1cc(Br)cc([N+](=O)[O-])c1C
InChIInChI=1S/C8H9BrN2O2/c1-5-7(10-2)3-6(9)4-8(5)11(12)13/h3-4,10H,1-2H3
InChIKeyAPVZBWMWOMHYGE-UHFFFAOYSA-N
XLogP2.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
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CID 121380949
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
2-chloro-N,4-dimethyl-5-nitroaniline
CID 118991165
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
2-methyl-1,3,5-trinitrobenzene
CID 87172748
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,2-dimethyl-3-nitroaniline?
The IUPAC name of 5-bromo-N,2-dimethyl-3-nitroaniline (CID 126989702) is 5-bromo-N,2-dimethyl-3-nitroaniline.
What is the SMILES notation for 5-bromo-N,2-dimethyl-3-nitroaniline?
The canonical SMILES for 5-bromo-N,2-dimethyl-3-nitroaniline is CNc1cc(Br)cc([N+](=O)[O-])c1C.
What is the InChIKey of 5-bromo-N,2-dimethyl-3-nitroaniline?
The InChIKey is APVZBWMWOMHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-5-7(10-2)3-6(9)4-8(5)11(12)13/h3-4,10H,1-2H3.
What are the key properties of 5-bromo-N,2-dimethyl-3-nitroaniline?
5-bromo-N,2-dimethyl-3-nitroaniline has a molecular weight of 245.08 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,2-dimethyl-3-nitroaniline is sourced from PubChem (CID 126989702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).