isocyanic acid;3-methylcyclohexane-1-carbaldehyde

C10H16N2O3 — CID 174560821

IUPACisocyanic acid;3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)C1.N=C=O.N=C=O
InChIInChI=1S/C8H14O.2CHNO/c1-7-3-2-4-8(5-7)6-9;2*2-1-3/h6-8H,2-5H2,1H3;2*2H
InChIKeyDALIGRAMTUAAKB-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.81
Rot. Bonds1

About isocyanic acid;3-methylcyclohexane-1-carbaldehyde

isocyanic acid;3-methylcyclohexane-1-carbaldehyde (PubChem CID 174560821) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is isocyanic acid;3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nameisocyanic acid;3-methylcyclohexane-1-carbaldehyde
PubChem CID174560821
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameisocyanic acid;3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)C1.N=C=O.N=C=O
InChIInChI=1S/C8H14O.2CHNO/c1-7-3-2-4-8(5-7)6-9;2*2-1-3/h6-8H,2-5H2,1H3;2*2H
InChIKeyDALIGRAMTUAAKB-UHFFFAOYSA-N
XLogP1.81
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S)-3-methylcyclopentane-1-carbaldehyde
CID 59953230
1-[(E)-2-cyclobutylethenyl]-3-methylcyclohexane
CID 142973794
cyclohexane-1,3-dicarbaldehyde
CID 23496622
3-(2,4-dimethylcyclohexyl)cyclohexane-1-carbaldehyde
CID 88851773
methane;(3R)-3-methylcyclopentane-1-carbaldehyde;propan-2-one
CID 142033717
cyclooctane-1,5-dicarbaldehyde
CID 18542113
cyclopentadecane-1,5-dicarbaldehyde
CID 135390185
1-[(E)-2-bromoethenyl]-3-methylcyclohexane
CID 165470993
1-methyl-3-(2-methylprop-1-enyl)cyclohexane
CID 90939751
(1R)-1,3-dimethylcyclohexane
CID 12594306
3-iodocyclohexane-1-carbaldehyde
CID 133056563
cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde
CID 45079260

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;3-methylcyclohexane-1-carbaldehyde?
The IUPAC name of isocyanic acid;3-methylcyclohexane-1-carbaldehyde (CID 174560821) is isocyanic acid;3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for isocyanic acid;3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for isocyanic acid;3-methylcyclohexane-1-carbaldehyde is CC1CCCC(C=O)C1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;3-methylcyclohexane-1-carbaldehyde?
The InChIKey is DALIGRAMTUAAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.2CHNO/c1-7-3-2-4-8(5-7)6-9;2*2-1-3/h6-8H,2-5H2,1H3;2*2H.
What are the key properties of isocyanic acid;3-methylcyclohexane-1-carbaldehyde?
isocyanic acid;3-methylcyclohexane-1-carbaldehyde has a molecular weight of 212.25 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 174560821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).