1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane

C11H13N3O3 — CID 151555324

IUPAC1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CCCC(CN=C=O)(N=C=O)C1
InChIInChI=1S/C11H13N3O3/c15-7-12-5-10-2-1-3-11(4-10,14-9-17)6-13-8-16/h10H,1-6H2
InChIKeyQBIPGXVPGKMNTN-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.92
Rot. Bonds5

About 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane

1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane (PubChem CID 151555324) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Name1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane
PubChem CID151555324
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CCCC(CN=C=O)(N=C=O)C1
InChIInChI=1S/C11H13N3O3/c15-7-12-5-10-2-1-3-11(4-10,14-9-17)6-13-8-16/h10H,1-6H2
InChIKeyQBIPGXVPGKMNTN-UHFFFAOYSA-N
XLogP0.92
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane
CID 87690240
1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane
CID 175599922
1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
CID 3022277
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638773
trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 87195035
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
(3S)-3-(isocyanatomethyl)oxolane
CID 95014450
1-(isocyanatomethyl)-3-(nitrosomethyl)cyclohexane
CID 134350414
2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
CID 146257716
1-(isocyanatomethyl)-3-methoxycyclohexane
CID 86105282
5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 141162571

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane?
The IUPAC name of 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane (CID 151555324) is 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane.
What is the SMILES notation for 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane?
The canonical SMILES for 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane is O=C=NCC1CCCC(CN=C=O)(N=C=O)C1.
What is the InChIKey of 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane?
The InChIKey is QBIPGXVPGKMNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-7-12-5-10-2-1-3-11(4-10,14-9-17)6-13-8-16/h10H,1-6H2.
What are the key properties of 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane?
1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane has a molecular weight of 235.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 151555324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).