1,1-diethyl-2-methylcyclohexane;isocyanic acid

C12H23NO — CID 87453492

IUPAC1,1-diethyl-2-methylcyclohexane;isocyanic acid
SMILESCCC1(CC)CCCCC1C.N=C=O
InChIInChI=1S/C11H22.CHNO/c1-4-11(5-2)9-7-6-8-10(11)3;2-1-3/h10H,4-9H2,1-3H3;2H
InChIKeyRXAVBDOYMOXEEX-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.90
Rot. Bonds2

About 1,1-diethyl-2-methylcyclohexane;isocyanic acid

1,1-diethyl-2-methylcyclohexane;isocyanic acid (PubChem CID 87453492) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1,1-diethyl-2-methylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name1,1-diethyl-2-methylcyclohexane;isocyanic acid
PubChem CID87453492
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1,1-diethyl-2-methylcyclohexane;isocyanic acid
SMILESCCC1(CC)CCCCC1C.N=C=O
InChIInChI=1S/C11H22.CHNO/c1-4-11(5-2)9-7-6-8-10(11)3;2-1-3/h10H,4-9H2,1-3H3;2H
InChIKeyRXAVBDOYMOXEEX-UHFFFAOYSA-N
XLogP3.90
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-methylcyclohexane;isocyanic acid?
The IUPAC name of 1,1-diethyl-2-methylcyclohexane;isocyanic acid (CID 87453492) is 1,1-diethyl-2-methylcyclohexane;isocyanic acid.
What is the SMILES notation for 1,1-diethyl-2-methylcyclohexane;isocyanic acid?
The canonical SMILES for 1,1-diethyl-2-methylcyclohexane;isocyanic acid is CCC1(CC)CCCCC1C.N=C=O.
What is the InChIKey of 1,1-diethyl-2-methylcyclohexane;isocyanic acid?
The InChIKey is RXAVBDOYMOXEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.CHNO/c1-4-11(5-2)9-7-6-8-10(11)3;2-1-3/h10H,4-9H2,1-3H3;2H.
What are the key properties of 1,1-diethyl-2-methylcyclohexane;isocyanic acid?
1,1-diethyl-2-methylcyclohexane;isocyanic acid has a molecular weight of 197.32 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-methylcyclohexane;isocyanic acid is sourced from PubChem (CID 87453492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).