1-methyl-4-(1-nitrohexan-2-yl)benzene

C13H19NO2 — CID 100949323

IUPAC1-methyl-4-(1-nitrohexan-2-yl)benzene
SMILESCCCCC(C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-3-4-5-13(10-14(15)16)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3
InChIKeyLDFWLCBAGKOJFP-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.55
Rot. Bonds6

About 1-methyl-4-(1-nitrohexan-2-yl)benzene

1-methyl-4-(1-nitrohexan-2-yl)benzene (PubChem CID 100949323) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-methyl-4-(1-nitrohexan-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(1-nitrohexan-2-yl)benzene
PubChem CID100949323
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-methyl-4-(1-nitrohexan-2-yl)benzene
SMILESCCCCC(C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-3-4-5-13(10-14(15)16)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3
InChIKeyLDFWLCBAGKOJFP-UHFFFAOYSA-N
XLogP3.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

trans-4-Methyl-beta-nitrostyrene
CID 674135
1-Nitro-2-phenylethane
CID 80208
1-Methyl-4-(2-nitroethenyl)benzene
CID 286735
2-Nitro-1-phenylpropane
CID 86546
Benzene, dinitroethyl-
CID 213516
1-tert-butyl-4-((E)-2-nitroethenyl)benzene
CID 5702504
Benzene, 1-methyl-4-(nitromethyl)-
CID 12141203
Ethane, 1,1-dinitro-2,2-diphenyl-
CID 2296060
1,1'-(2-Nitropropane-1,3-diyl)dibenzene
CID 333870
1-(1,1-Dinitroethyl)-4-methylbenzene
CID 145951653
(1-Nitropropyl)benzene
CID 21349
1-Nitroethylbenzene
CID 23618

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-nitrohexan-2-yl)benzene?
The IUPAC name of 1-methyl-4-(1-nitrohexan-2-yl)benzene (CID 100949323) is 1-methyl-4-(1-nitrohexan-2-yl)benzene.
What is the SMILES notation for 1-methyl-4-(1-nitrohexan-2-yl)benzene?
The canonical SMILES for 1-methyl-4-(1-nitrohexan-2-yl)benzene is CCCCC(C[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(1-nitrohexan-2-yl)benzene?
The InChIKey is LDFWLCBAGKOJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-5-13(10-14(15)16)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of 1-methyl-4-(1-nitrohexan-2-yl)benzene?
1-methyl-4-(1-nitrohexan-2-yl)benzene has a molecular weight of 221.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-nitrohexan-2-yl)benzene is sourced from PubChem (CID 100949323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).