2-methyl-1-nitrohexane

C7H15NO2 — CID 146882628

IUPAC2-methyl-1-nitrohexane
SMILESCCCCC(C)C[N+](=O)[O-]
InChIInChI=1S/C7H15NO2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3
InChIKeyQNFKYSCVFQTEGB-UHFFFAOYSA-N
MW145.20 g/mol
LogP2.09
Rot. Bonds5

About 2-methyl-1-nitrohexane

2-methyl-1-nitrohexane (PubChem CID 146882628) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 2-methyl-1-nitrohexane.

Molecular Properties

Compound Name2-methyl-1-nitrohexane
PubChem CID146882628
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name2-methyl-1-nitrohexane
SMILESCCCCC(C)C[N+](=O)[O-]
InChIInChI=1S/C7H15NO2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3
InChIKeyQNFKYSCVFQTEGB-UHFFFAOYSA-N
XLogP2.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 52.09
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

1,2-dinitrohexane
CID 13130230
2-methyl-1-nitroheptan-3-ol
CID 22000500
2-methylhexyl nitrate
CID 14767741
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitropentadecan-2-ol
CID 71389905
1-nitrotetradecan-2-ol
CID 21398670
2-methylhexane-1-sulfinate
CID 57056486
(3R)-2-nitroheptan-3-ol
CID 57225952
3-methylheptane;oxotitanium
CID 174602327
5-nitrononadecane
CID 167528506
1-nitro-1-(1-nitropentylsulfanyl)pentane
CID 87931277
2-nitropentadecane
CID 87201105

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitrohexane?
The IUPAC name of 2-methyl-1-nitrohexane (CID 146882628) is 2-methyl-1-nitrohexane.
What is the SMILES notation for 2-methyl-1-nitrohexane?
The canonical SMILES for 2-methyl-1-nitrohexane is CCCCC(C)C[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitrohexane?
The InChIKey is QNFKYSCVFQTEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-nitrohexane?
2-methyl-1-nitrohexane has a molecular weight of 145.20 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitrohexane is sourced from PubChem (CID 146882628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).