isocyanatomethylcyclohexane;isocyanic acid

C10H15N3O3 — CID 139385004

IUPACisocyanatomethylcyclohexane;isocyanic acid
SMILESN=C=O.N=C=O.O=C=NCC1CCCCC1
InChIInChI=1S/C8H13NO.2CHNO/c10-7-9-6-8-4-2-1-3-5-8;2*2-1-3/h8H,1-6H2;2*2H
InChIKeyQWRZQJNCWKXFHS-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.70
Rot. Bonds2

About isocyanatomethylcyclohexane;isocyanic acid

isocyanatomethylcyclohexane;isocyanic acid (PubChem CID 139385004) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is isocyanatomethylcyclohexane;isocyanic acid.

Molecular Properties

Compound Nameisocyanatomethylcyclohexane;isocyanic acid
PubChem CID139385004
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameisocyanatomethylcyclohexane;isocyanic acid
SMILESN=C=O.N=C=O.O=C=NCC1CCCCC1
InChIInChI=1S/C8H13NO.2CHNO/c10-7-9-6-8-4-2-1-3-5-8;2*2-1-3/h8H,1-6H2;2*2H
InChIKeyQWRZQJNCWKXFHS-UHFFFAOYSA-N
XLogP1.70
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 87195035
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638773
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774
1-(isocyanatomethyl)-3-(nitrosomethyl)cyclohexane
CID 134350414
2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
CID 150487523
1-(isocyanatomethyl)-3-methoxycyclohexane
CID 86105282
nitrosomethylcyclotetracontane
CID 146552896
[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid
CID 175125443
1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane
CID 84772551
(3S)-3-(isocyanatomethyl)oxolane
CID 95014450
2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid
CID 175527328
1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
CID 3022277

Frequently Asked Questions

What is the IUPAC name of isocyanatomethylcyclohexane;isocyanic acid?
The IUPAC name of isocyanatomethylcyclohexane;isocyanic acid (CID 139385004) is isocyanatomethylcyclohexane;isocyanic acid.
What is the SMILES notation for isocyanatomethylcyclohexane;isocyanic acid?
The canonical SMILES for isocyanatomethylcyclohexane;isocyanic acid is N=C=O.N=C=O.O=C=NCC1CCCCC1.
What is the InChIKey of isocyanatomethylcyclohexane;isocyanic acid?
The InChIKey is QWRZQJNCWKXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.2CHNO/c10-7-9-6-8-4-2-1-3-5-8;2*2-1-3/h8H,1-6H2;2*2H.
What are the key properties of isocyanatomethylcyclohexane;isocyanic acid?
isocyanatomethylcyclohexane;isocyanic acid has a molecular weight of 225.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethylcyclohexane;isocyanic acid is sourced from PubChem (CID 139385004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).