4-isocyanato-1-methylcyclohexane-1-carbaldehyde

C9H13NO2 — CID 22924852

IUPAC4-isocyanato-1-methylcyclohexane-1-carbaldehyde
SMILESCC1(C=O)CCC(N=C=O)CC1
InChIInChI=1S/C9H13NO2/c1-9(6-11)4-2-8(3-5-9)10-7-12/h6,8H,2-5H2,1H3
InChIKeyLIVYKJUUJKBSRC-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.47
Rot. Bonds2

About 4-isocyanato-1-methylcyclohexane-1-carbaldehyde

4-isocyanato-1-methylcyclohexane-1-carbaldehyde (PubChem CID 22924852) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-isocyanato-1-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-isocyanato-1-methylcyclohexane-1-carbaldehyde
PubChem CID22924852
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-isocyanato-1-methylcyclohexane-1-carbaldehyde
SMILESCC1(C=O)CCC(N=C=O)CC1
InChIInChI=1S/C9H13NO2/c1-9(6-11)4-2-8(3-5-9)10-7-12/h6,8H,2-5H2,1H3
InChIKeyLIVYKJUUJKBSRC-UHFFFAOYSA-N
XLogP1.47
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-isocyanatospiro[2.5]octane
CID 82417305
1,1-difluoro-4-isocyanatocyclohexane
CID 59496539
1,6-diisocyanatocyclodecane
CID 126756380
1,1-dibutyl-4-isocyanatocyclohexane
CID 139909281
N'-(4,4-dimethylcyclohexyl)methanediimine
CID 135563810
1-methylcycloheptane-1,4-dicarbaldehyde
CID 154936654
trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane
CID 131167739
1-bromo-4-isocyanatocyclohexane
CID 154297298
4-isocyanatooxane
CID 51711953
3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal
CID 89264608
1,3,5-triisocyanatocycloheptane
CID 23117291
1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane
CID 57008744

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 4-isocyanato-1-methylcyclohexane-1-carbaldehyde (CID 22924852) is 4-isocyanato-1-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-isocyanato-1-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 4-isocyanato-1-methylcyclohexane-1-carbaldehyde is CC1(C=O)CCC(N=C=O)CC1.
What is the InChIKey of 4-isocyanato-1-methylcyclohexane-1-carbaldehyde?
The InChIKey is LIVYKJUUJKBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(6-11)4-2-8(3-5-9)10-7-12/h6,8H,2-5H2,1H3.
What are the key properties of 4-isocyanato-1-methylcyclohexane-1-carbaldehyde?
4-isocyanato-1-methylcyclohexane-1-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 22924852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).