3-bromo-N-ethyl-2-nitroaniline

C8H9BrN2O2 — CID 119085708

IUPAC3-bromo-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN2O2/c1-2-10-7-5-3-4-6(9)8(7)11(12)13/h3-5,10H,2H2,1H3
InChIKeyCQPCSXOFYSYBKZ-UHFFFAOYSA-N
MW245.08 g/mol
LogP2.79
Rot. Bonds3

About 3-bromo-N-ethyl-2-nitroaniline

3-bromo-N-ethyl-2-nitroaniline (PubChem CID 119085708) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 3-bromo-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-ethyl-2-nitroaniline
PubChem CID119085708
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name3-bromo-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN2O2/c1-2-10-7-5-3-4-6(9)8(7)11(12)13/h3-5,10H,2H2,1H3
InChIKeyCQPCSXOFYSYBKZ-UHFFFAOYSA-N
XLogP2.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 52.79
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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-benzyl-3-bromo-2-nitroaniline;ethane
CID 143390921
3-bromo-N-(2-methoxyethyl)-2-nitroaniline
CID 139271980
3-N-(2-bromo-5-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 81261536
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-ethenyl-N-ethyl-2-nitroaniline
CID 147627108
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
CID 83135658
3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80772520
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-2-nitroaniline?
The IUPAC name of 3-bromo-N-ethyl-2-nitroaniline (CID 119085708) is 3-bromo-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-bromo-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-bromo-N-ethyl-2-nitroaniline is CCNc1cccc(Br)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-ethyl-2-nitroaniline?
The InChIKey is CQPCSXOFYSYBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-2-10-7-5-3-4-6(9)8(7)11(12)13/h3-5,10H,2H2,1H3.
What are the key properties of 3-bromo-N-ethyl-2-nitroaniline?
3-bromo-N-ethyl-2-nitroaniline has a molecular weight of 245.08 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-2-nitroaniline is sourced from PubChem (CID 119085708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).