N-hex-5-en-2-yl-3-methyl-4-nitroaniline

C13H18N2O2 — CID 104655675

IUPACN-hex-5-en-2-yl-3-methyl-4-nitroaniline
SMILESC=CCCC(C)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O2/c1-4-5-6-11(3)14-12-7-8-13(15(16)17)10(2)9-12/h4,7-9,11,14H,1,5-6H2,2-3H3
InChIKeyCSHCBIQRFHUOFL-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.67
Rot. Bonds6

About N-hex-5-en-2-yl-3-methyl-4-nitroaniline

N-hex-5-en-2-yl-3-methyl-4-nitroaniline (PubChem CID 104655675) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-hex-5-en-2-yl-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-hex-5-en-2-yl-3-methyl-4-nitroaniline
PubChem CID104655675
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-hex-5-en-2-yl-3-methyl-4-nitroaniline
SMILESC=CCCC(C)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O2/c1-4-5-6-11(3)14-12-7-8-13(15(16)17)10(2)9-12/h4,7-9,11,14H,1,5-6H2,2-3H3
InChIKeyCSHCBIQRFHUOFL-UHFFFAOYSA-N
XLogP3.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
CID 115886103
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
4-bromo-N-hex-5-en-2-yl-3-methylaniline
CID 104655310
N-hex-5-en-2-yl-4-methylaniline
CID 75525041
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
N-[5-(hex-5-en-2-ylamino)-2-methylphenyl]acetamide
CID 104583832
3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline
CID 75515219
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775344
(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049

Frequently Asked Questions

What is the IUPAC name of N-hex-5-en-2-yl-3-methyl-4-nitroaniline?
The IUPAC name of N-hex-5-en-2-yl-3-methyl-4-nitroaniline (CID 104655675) is N-hex-5-en-2-yl-3-methyl-4-nitroaniline.
What is the SMILES notation for N-hex-5-en-2-yl-3-methyl-4-nitroaniline?
The canonical SMILES for N-hex-5-en-2-yl-3-methyl-4-nitroaniline is C=CCCC(C)Nc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-hex-5-en-2-yl-3-methyl-4-nitroaniline?
The InChIKey is CSHCBIQRFHUOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-5-6-11(3)14-12-7-8-13(15(16)17)10(2)9-12/h4,7-9,11,14H,1,5-6H2,2-3H3.
What are the key properties of N-hex-5-en-2-yl-3-methyl-4-nitroaniline?
N-hex-5-en-2-yl-3-methyl-4-nitroaniline has a molecular weight of 234.30 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-en-2-yl-3-methyl-4-nitroaniline is sourced from PubChem (CID 104655675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).