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

C13H24N2O2 — CID 87840286

IUPAC1,2-diethyl-1-methylcyclohexane;isocyanic acid
SMILESCCC1CCCCC1(C)CC.N=C=O.N=C=O
InChIInChI=1S/C11H22.2CHNO/c1-4-10-8-6-7-9-11(10,3)5-2;2*2-1-3/h10H,4-9H2,1-3H3;2*2H
InChIKeyHGVXUKDEAJZVPC-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.80
Rot. Bonds2

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

1,2-diethyl-1-methylcyclohexane;isocyanic acid (PubChem CID 87840286) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1,2-diethyl-1-methylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name1,2-diethyl-1-methylcyclohexane;isocyanic acid
PubChem CID87840286
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1,2-diethyl-1-methylcyclohexane;isocyanic acid
SMILESCCC1CCCCC1(C)CC.N=C=O.N=C=O
InChIInChI=1S/C11H22.2CHNO/c1-4-10-8-6-7-9-11(10,3)5-2;2*2-1-3/h10H,4-9H2,1-3H3;2*2H
InChIKeyHGVXUKDEAJZVPC-UHFFFAOYSA-N
XLogP3.80
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethylcyclohexane;urea
CID 67178614
4-(Tert-butyl)cyclohexanisocyanate
CID 86585962
Isocyanic acid;2,2,3-trimethylheptane
CID 87061464
Ethylcyclohexane;isocyanic acid
CID 87081014
Isocyanic acid;propylcyclohexane
CID 87081313
1,1-Diethyl-2-methylcyclohexane;isocyanic acid
CID 87081358
2-Cyclohexylpropan-2-ylcyclohexane;isocyanic acid
CID 87092908
1,2-Dimethylcyclohexane;isocyanic acid
CID 87130895
2-Cyclohexylpropan-2-ylcyclohexane;isocyanic acid
CID 87149633
Isocyanic acid;1,1,3-trimethylcyclohexane
CID 87344668
1,1-Dimethylcyclohexane;isocyanic acid
CID 87373692
1,1-Diethyl-2-methylcyclohexane;isocyanic acid
CID 87453492

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-1-methylcyclohexane;isocyanic acid?
The IUPAC name of 1,2-diethyl-1-methylcyclohexane;isocyanic acid (CID 87840286) is 1,2-diethyl-1-methylcyclohexane;isocyanic acid.
What is the SMILES notation for 1,2-diethyl-1-methylcyclohexane;isocyanic acid?
The canonical SMILES for 1,2-diethyl-1-methylcyclohexane;isocyanic acid is CCC1CCCCC1(C)CC.N=C=O.N=C=O.
What is the InChIKey of 1,2-diethyl-1-methylcyclohexane;isocyanic acid?
The InChIKey is HGVXUKDEAJZVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.2CHNO/c1-4-10-8-6-7-9-11(10,3)5-2;2*2-1-3/h10H,4-9H2,1-3H3;2*2H.
What are the key properties of 1,2-diethyl-1-methylcyclohexane;isocyanic acid?
1,2-diethyl-1-methylcyclohexane;isocyanic acid has a molecular weight of 240.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-1-methylcyclohexane;isocyanic acid is sourced from PubChem (CID 87840286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).