2-chloro-1-(isocyanatomethyl)-3-methylbenzene

C9H8ClNO — CID 117278986

IUPAC2-chloro-1-(isocyanatomethyl)-3-methylbenzene
SMILESCc1cccc(CN=C=O)c1Cl
InChIInChI=1S/C9H8ClNO/c1-7-3-2-4-8(9(7)10)5-11-6-12/h2-4H,5H2,1H3
InChIKeyFOOYGMBQXHAKSO-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.48
Rot. Bonds2

About 2-chloro-1-(isocyanatomethyl)-3-methylbenzene

2-chloro-1-(isocyanatomethyl)-3-methylbenzene (PubChem CID 117278986) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-chloro-1-(isocyanatomethyl)-3-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-(isocyanatomethyl)-3-methylbenzene
PubChem CID117278986
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name2-chloro-1-(isocyanatomethyl)-3-methylbenzene
SMILESCc1cccc(CN=C=O)c1Cl
InChIInChI=1S/C9H8ClNO/c1-7-3-2-4-8(9(7)10)5-11-6-12/h2-4H,5H2,1H3
InChIKeyFOOYGMBQXHAKSO-UHFFFAOYSA-N
XLogP2.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.48
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-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
1-benzyl-2-chloro-3-methylbenzene;isocyanic acid
CID 88621188
1-(2-chloro-3-methylphenyl)propan-2-one
CID 67126230
2-(2-chloro-3-methylphenyl)acetaldehyde
CID 59259547
2-(isocyanatomethyl)phenol
CID 89330095
7-(isocyanatomethyl)-3-methyl-1-benzofuran
CID 117280756
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1-(2-chloro-3-methylphenyl)propan-2-ol
CID 117279944
2-chloro-1-methyl-3-propylbenzene;formaldehyde
CID 177230855
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(isocyanatomethyl)-3-methylbenzene?
The IUPAC name of 2-chloro-1-(isocyanatomethyl)-3-methylbenzene (CID 117278986) is 2-chloro-1-(isocyanatomethyl)-3-methylbenzene.
What is the SMILES notation for 2-chloro-1-(isocyanatomethyl)-3-methylbenzene?
The canonical SMILES for 2-chloro-1-(isocyanatomethyl)-3-methylbenzene is Cc1cccc(CN=C=O)c1Cl.
What is the InChIKey of 2-chloro-1-(isocyanatomethyl)-3-methylbenzene?
The InChIKey is FOOYGMBQXHAKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-7-3-2-4-8(9(7)10)5-11-6-12/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-1-(isocyanatomethyl)-3-methylbenzene?
2-chloro-1-(isocyanatomethyl)-3-methylbenzene has a molecular weight of 181.62 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(isocyanatomethyl)-3-methylbenzene is sourced from PubChem (CID 117278986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).