2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene

C14H17NO — CID 82078628

IUPAC2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C2(CN=C=O)CC2)c(C)c1
InChIInChI=1S/C14H17NO/c1-10-6-11(2)13(12(3)7-10)14(4-5-14)8-15-9-16/h6-7H,4-5,8H2,1-3H3
InChIKeyPMGBOWXSKZOAHI-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.98
Rot. Bonds3

About 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene

2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene (PubChem CID 82078628) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene
PubChem CID82078628
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C2(CN=C=O)CC2)c(C)c1
InChIInChI=1S/C14H17NO/c1-10-6-11(2)13(12(3)7-10)14(4-5-14)8-15-9-16/h6-7H,4-5,8H2,1-3H3
InChIKeyPMGBOWXSKZOAHI-UHFFFAOYSA-N
XLogP2.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(isocyanatomethyl)cyclopropyl]-4-methylbenzene
CID 82075292
1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene
CID 82075290
4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane
CID 82085811
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
CID 82087865
[1-(2,4,6-trimethylphenyl)cyclobutyl]methanol
CID 116963739
4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
CID 82089891
1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane
CID 87844214
1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane
CID 154237300
4-(methoxymethyl)-4-(2,4,6-trimethylphenyl)piperidine
CID 82480029
1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene
CID 82087285
2-fluoro-4-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087098
4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087101

Frequently Asked Questions

What is the IUPAC name of 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene (CID 82078628) is 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(C2(CN=C=O)CC2)c(C)c1.
What is the InChIKey of 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene?
The InChIKey is PMGBOWXSKZOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-10-6-11(2)13(12(3)7-10)14(4-5-14)8-15-9-16/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene?
2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene has a molecular weight of 215.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 82078628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).