1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene

C12H13NO — CID 82075290

IUPAC1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene
SMILESCc1ccccc1C1(CN=C=O)CC1
InChIInChI=1S/C12H13NO/c1-10-4-2-3-5-11(10)12(6-7-12)8-13-9-14/h2-5H,6-8H2,1H3
InChIKeyMQJORVZBPGTDAB-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.36
Rot. Bonds3

About 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene

1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene (PubChem CID 82075290) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene
PubChem CID82075290
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene
SMILESCc1ccccc1C1(CN=C=O)CC1
InChIInChI=1S/C12H13NO/c1-10-4-2-3-5-11(10)12(6-7-12)8-13-9-14/h2-5H,6-8H2,1H3
InChIKeyMQJORVZBPGTDAB-UHFFFAOYSA-N
XLogP2.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.36
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
4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane
CID 82085811
2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene
CID 82078628
1-[1-(fluoromethyl)cyclopropyl]-2-methylbenzene
CID 84716994
1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111098384
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
CID 82087865
1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111098373
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690
2-[1-(2-methylphenyl)cyclobutyl]acetic acid
CID 83687028
N-[[1-(2-methylphenyl)cyclopropyl]methyl]propan-1-amine
CID 62594744
2-amino-N-[[1-(2-methylphenyl)cyclopropyl]methyl]acetamide;hydrochloride
CID 119315817
3-[[1-(2-methylphenyl)cyclopropyl]methylamino]propanoic acid
CID 139017034

Frequently Asked Questions

What is the IUPAC name of 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene?
The IUPAC name of 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene (CID 82075290) is 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene.
What is the SMILES notation for 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene?
The canonical SMILES for 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene is Cc1ccccc1C1(CN=C=O)CC1.
What is the InChIKey of 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene?
The InChIKey is MQJORVZBPGTDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-10-4-2-3-5-11(10)12(6-7-12)8-13-9-14/h2-5H,6-8H2,1H3.
What are the key properties of 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene?
1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene has a molecular weight of 187.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene is sourced from PubChem (CID 82075290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).