2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline

C12H17BrN2O2 — CID 43742183

IUPAC2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
SMILESCCC(C)C(C)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-4-8(2)9(3)14-12-6-5-10(15(16)17)7-11(12)13/h5-9,14H,4H2,1-3H3
InChIKeyWJXPKIZBLBDMLI-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.20
Rot. Bonds5

About 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline

2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline (PubChem CID 43742183) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
PubChem CID43742183
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
SMILESCCC(C)C(C)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-4-8(2)9(3)14-12-6-5-10(15(16)17)7-11(12)13/h5-9,14H,4H2,1-3H3
InChIKeyWJXPKIZBLBDMLI-UHFFFAOYSA-N
XLogP4.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.20
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

2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
N-(2-bromo-4-nitrophenyl)ethanesulfonamide
CID 60642817
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540045
3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
CID 63200584
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114829049

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline?
The IUPAC name of 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline (CID 43742183) is 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline?
The canonical SMILES for 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline is CCC(C)C(C)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline?
The InChIKey is WJXPKIZBLBDMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-8(2)9(3)14-12-6-5-10(15(16)17)7-11(12)13/h5-9,14H,4H2,1-3H3.
What are the key properties of 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline?
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline has a molecular weight of 301.18 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline is sourced from PubChem (CID 43742183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).