1-(isocyanatomethyl)-4-methylbenzene

C9H9NO — CID 2733388

IUPAC1-(isocyanatomethyl)-4-methylbenzene
SMILESCc1ccc(CN=C=O)cc1
InChIInChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKeyKNYDWDHLGFMGCO-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.83
Rot. Bonds2

About 1-(isocyanatomethyl)-4-methylbenzene

1-(isocyanatomethyl)-4-methylbenzene (PubChem CID 2733388) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-4-methylbenzene
PubChem CID2733388
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-(isocyanatomethyl)-4-methylbenzene
SMILESCc1ccc(CN=C=O)cc1
InChIInChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKeyKNYDWDHLGFMGCO-UHFFFAOYSA-N
XLogP1.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-4-methylbenzene?
The IUPAC name of 1-(isocyanatomethyl)-4-methylbenzene (CID 2733388) is 1-(isocyanatomethyl)-4-methylbenzene.
What is the SMILES notation for 1-(isocyanatomethyl)-4-methylbenzene?
The canonical SMILES for 1-(isocyanatomethyl)-4-methylbenzene is Cc1ccc(CN=C=O)cc1.
What is the InChIKey of 1-(isocyanatomethyl)-4-methylbenzene?
The InChIKey is KNYDWDHLGFMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3.
What are the key properties of 1-(isocyanatomethyl)-4-methylbenzene?
1-(isocyanatomethyl)-4-methylbenzene has a molecular weight of 147.18 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-4-methylbenzene is sourced from PubChem (CID 2733388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).