acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene

C17H23NO3 — CID 87059240

IUPACacetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene
SMILESCC(=O)O.O=C=NCC1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C15H19NO.C2H4O2/c17-13-16-12-15(9-5-2-6-10-15)11-14-7-3-1-4-8-14;1-2(3)4/h1,3-4,7-8H,2,5-6,9-12H2;1H3,(H,3,4)
InChIKeyBEZXTYCXJOCQGS-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.61
Rot. Bonds4

About acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene

acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene (PubChem CID 87059240) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene.

Molecular Properties

Compound Nameacetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene
PubChem CID87059240
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameacetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene
SMILESCC(=O)O.O=C=NCC1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C15H19NO.C2H4O2/c17-13-16-12-15(9-5-2-6-10-15)11-14-7-3-1-4-8-14;1-2(3)4/h1,3-4,7-8H,2,5-6,9-12H2;1H3,(H,3,4)
InChIKeyBEZXTYCXJOCQGS-UHFFFAOYSA-N
XLogP3.61
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
CID 90964575
[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene
CID 115045614
(1-benzylcycloheptyl)methanamine
CID 65391702
(1-benzylcyclooctyl)methanamine
CID 80602159
(1-isocyanatocyclopentyl)methylbenzene
CID 105453635
1,1-bis(isocyanatomethyl)cyclobutane
CID 20575619
acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate
CID 67499498
N-[(1-benzylcyclopentyl)methyl]-2-hydroxypropanamide
CID 110010083
3-amino-N-[(1-benzylcyclobutyl)methyl]-2-methylbutanamide;hydrochloride
CID 120502353
2-[(1-benzylcyclopentyl)methylcarbamoylamino]-N-methylacetamide
CID 75499278
1-amino-N-[(1-benzylcyclobutyl)methyl]cyclopentane-1-carboxamide
CID 119345267
2-benzyloxane-2-carboxylic acid
CID 12030266

Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene?
The IUPAC name of acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene (CID 87059240) is acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene.
What is the SMILES notation for acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene?
The canonical SMILES for acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene is CC(=O)O.O=C=NCC1(Cc2ccccc2)CCCCC1.
What is the InChIKey of acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene?
The InChIKey is BEZXTYCXJOCQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO.C2H4O2/c17-13-16-12-15(9-5-2-6-10-15)11-14-7-3-1-4-8-14;1-2(3)4/h1,3-4,7-8H,2,5-6,9-12H2;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene?
acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene has a molecular weight of 289.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene is sourced from PubChem (CID 87059240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).