1-methyl-4-nitrocyclohexane

C7H13NO2 — CID 19756731

IUPAC1-methyl-4-nitrocyclohexane
SMILESCC1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C7H13NO2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3
InChIKeyGBAZBPCCHZHXKJ-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.84
Rot. Bonds1

About 1-methyl-4-nitrocyclohexane

1-methyl-4-nitrocyclohexane (PubChem CID 19756731) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-methyl-4-nitrocyclohexane.

Molecular Properties

Compound Name1-methyl-4-nitrocyclohexane
PubChem CID19756731
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-methyl-4-nitrocyclohexane
SMILESCC1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C7H13NO2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3
InChIKeyGBAZBPCCHZHXKJ-UHFFFAOYSA-N
XLogP1.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitrocyclohexane?
The IUPAC name of 1-methyl-4-nitrocyclohexane (CID 19756731) is 1-methyl-4-nitrocyclohexane.
What is the SMILES notation for 1-methyl-4-nitrocyclohexane?
The canonical SMILES for 1-methyl-4-nitrocyclohexane is CC1CCC([N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-nitrocyclohexane?
The InChIKey is GBAZBPCCHZHXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3.
What are the key properties of 1-methyl-4-nitrocyclohexane?
1-methyl-4-nitrocyclohexane has a molecular weight of 143.19 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitrocyclohexane is sourced from PubChem (CID 19756731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).