2-cyclohexyl-4-isocyanato-1-methoxybenzene

C14H17NO2 — CID 83918542

IUPAC2-cyclohexyl-4-isocyanato-1-methoxybenzene
SMILESCOc1ccc(N=C=O)cc1C1CCCCC1
InChIInChI=1S/C14H17NO2/c1-17-14-8-7-12(15-10-16)9-13(14)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyIPNGUPITBCNJGL-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.71
Rot. Bonds3

About 2-cyclohexyl-4-isocyanato-1-methoxybenzene

2-cyclohexyl-4-isocyanato-1-methoxybenzene (PubChem CID 83918542) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-cyclohexyl-4-isocyanato-1-methoxybenzene.

Molecular Properties

Compound Name2-cyclohexyl-4-isocyanato-1-methoxybenzene
PubChem CID83918542
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-cyclohexyl-4-isocyanato-1-methoxybenzene
SMILESCOc1ccc(N=C=O)cc1C1CCCCC1
InChIInChI=1S/C14H17NO2/c1-17-14-8-7-12(15-10-16)9-13(14)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyIPNGUPITBCNJGL-UHFFFAOYSA-N
XLogP3.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-cyclohexyl-1-methoxybenzene
CID 71228183
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438
2-cyclopentyl-4-fluoro-1-methoxybenzene
CID 67457026
1-(3-cyclopentyl-4-methoxyphenyl)ethanone
CID 84683848
1-(5-isocyanato-2-methoxyphenyl)adamantane
CID 169355819
4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
CID 169352878
1-(3-cyclohexyl-4-methoxyphenyl)cyclopentan-1-amine
CID 117436595
O-[2-(3-cyclohexyl-4-methoxyphenyl)ethyl]hydroxylamine
CID 117377552
1-cyclobutyl-4-isocyanatobenzene
CID 83914665
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
3-(3-cyclohexyl-4-methoxyphenyl)butan-1-amine
CID 117408772
1-[1-(3-cyclohexyl-4-methoxyphenyl)cyclopropyl]ethanamine
CID 117436696

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-isocyanato-1-methoxybenzene?
The IUPAC name of 2-cyclohexyl-4-isocyanato-1-methoxybenzene (CID 83918542) is 2-cyclohexyl-4-isocyanato-1-methoxybenzene.
What is the SMILES notation for 2-cyclohexyl-4-isocyanato-1-methoxybenzene?
The canonical SMILES for 2-cyclohexyl-4-isocyanato-1-methoxybenzene is COc1ccc(N=C=O)cc1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-4-isocyanato-1-methoxybenzene?
The InChIKey is IPNGUPITBCNJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-14-8-7-12(15-10-16)9-13(14)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3.
What are the key properties of 2-cyclohexyl-4-isocyanato-1-methoxybenzene?
2-cyclohexyl-4-isocyanato-1-methoxybenzene has a molecular weight of 231.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-isocyanato-1-methoxybenzene is sourced from PubChem (CID 83918542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).