1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene

C15H16N2O2 — CID 57166347

IUPAC1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene
SMILESO=C=Nc1cccc(CC2CCCC(N=C=O)C2)c1
InChIInChI=1S/C15H16N2O2/c18-10-16-14-5-1-3-12(8-14)7-13-4-2-6-15(9-13)17-11-19/h1,3,5,8,13,15H,2,4,6-7,9H2
InChIKeyURCZTRBULSBCLC-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.09
Rot. Bonds4

About 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene

1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene (PubChem CID 57166347) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene.

Molecular Properties

Compound Name1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene
PubChem CID57166347
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene
SMILESO=C=Nc1cccc(CC2CCCC(N=C=O)C2)c1
InChIInChI=1S/C15H16N2O2/c18-10-16-14-5-1-3-12(8-14)7-13-4-2-6-15(9-13)17-11-19/h1,3,5,8,13,15H,2,4,6-7,9H2
InChIKeyURCZTRBULSBCLC-UHFFFAOYSA-N
XLogP3.09
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine
CID 134484568
1-isocyanato-3-(phenoxymethyl)benzene
CID 18525913
1-[(3-ethylcyclohexyl)methyl]-3-methylbenzene
CID 167535995
1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane
CID 88626829
1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
1,3-dibenzylcyclooctane
CID 3045388
3-[(3-methylphenyl)methyl]cycloheptan-1-amine
CID 64504844
(3R)-3-benzylcyclohexan-1-amine
CID 168960646
1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 90926470
3-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 64515099
1-isocyanato-3-methylbenzene;hydrate
CID 174282646
3-(3-isocyanatophenyl)thietane
CID 83915515

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene?
The IUPAC name of 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene (CID 57166347) is 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene.
What is the SMILES notation for 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene?
The canonical SMILES for 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene is O=C=Nc1cccc(CC2CCCC(N=C=O)C2)c1.
What is the InChIKey of 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene?
The InChIKey is URCZTRBULSBCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-10-16-14-5-1-3-12(8-14)7-13-4-2-6-15(9-13)17-11-19/h1,3,5,8,13,15H,2,4,6-7,9H2.
What are the key properties of 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene?
1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene has a molecular weight of 256.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene is sourced from PubChem (CID 57166347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).