2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline

C12H15BrN2O2 — CID 113456266

IUPAC2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NC(C)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O2/c1-7-5-10(13)11(6-12(7)15(16)17)14-8(2)9-3-4-9/h5-6,8-9,14H,3-4H2,1-2H3
InChIKeyJADDMORZNOIQRE-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.88
Rot. Bonds4

About 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline

2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline (PubChem CID 113456266) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
PubChem CID113456266
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NC(C)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O2/c1-7-5-10(13)11(6-12(7)15(16)17)14-8(2)9-3-4-9/h5-6,8-9,14H,3-4H2,1-2H3
InChIKeyJADDMORZNOIQRE-UHFFFAOYSA-N
XLogP3.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.88
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

N-(1-cyclopentylethyl)-2,5-dimethyl-4-nitroaniline
CID 103144991
N-(1-cyclohexylethyl)-2,5-dimethyl-4-nitroaniline
CID 103145121
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
2-bromo-4-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 104815108
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline (CID 113456266) is 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline is Cc1cc(Br)c(NC(C)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline?
The InChIKey is JADDMORZNOIQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-7-5-10(13)11(6-12(7)15(16)17)14-8(2)9-3-4-9/h5-6,8-9,14H,3-4H2,1-2H3.
What are the key properties of 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline?
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline has a molecular weight of 299.17 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline is sourced from PubChem (CID 113456266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).