2-(isocyanatomethyl)-1,3-dimethylbenzene

C10H11NO — CID 13257749

IUPAC2-(isocyanatomethyl)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1CN=C=O
InChIInChI=1S/C10H11NO/c1-8-4-3-5-9(2)10(8)6-11-7-12/h3-5H,6H2,1-2H3
InChIKeyPHVLTCGZMBJAJO-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.14
Rot. Bonds2

About 2-(isocyanatomethyl)-1,3-dimethylbenzene

2-(isocyanatomethyl)-1,3-dimethylbenzene (PubChem CID 13257749) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(isocyanatomethyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(isocyanatomethyl)-1,3-dimethylbenzene
PubChem CID13257749
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(isocyanatomethyl)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1CN=C=O
InChIInChI=1S/C10H11NO/c1-8-4-3-5-9(2)10(8)6-11-7-12/h3-5H,6H2,1-2H3
InChIKeyPHVLTCGZMBJAJO-UHFFFAOYSA-N
XLogP2.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.14
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

2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1-bromo-2-(isocyanatomethyl)-3-methoxybenzene
CID 117356821
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene
CID 117449216
1-(1-isocyanatopropan-2-yl)-2-methylbenzene
CID 83529669
7-(isocyanatomethyl)-3-methyl-1-benzofuran
CID 117280756
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
CID 22555873
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene
CID 82075290

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanatomethyl)-1,3-dimethylbenzene?
The IUPAC name of 2-(isocyanatomethyl)-1,3-dimethylbenzene (CID 13257749) is 2-(isocyanatomethyl)-1,3-dimethylbenzene.
What is the SMILES notation for 2-(isocyanatomethyl)-1,3-dimethylbenzene?
The canonical SMILES for 2-(isocyanatomethyl)-1,3-dimethylbenzene is Cc1cccc(C)c1CN=C=O.
What is the InChIKey of 2-(isocyanatomethyl)-1,3-dimethylbenzene?
The InChIKey is PHVLTCGZMBJAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-8-4-3-5-9(2)10(8)6-11-7-12/h3-5H,6H2,1-2H3.
What are the key properties of 2-(isocyanatomethyl)-1,3-dimethylbenzene?
2-(isocyanatomethyl)-1,3-dimethylbenzene has a molecular weight of 161.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)-1,3-dimethylbenzene is sourced from PubChem (CID 13257749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).