1-benzyl-2-chloro-3-methylbenzene;isocyanic acid

C16H15ClN2O2 — CID 88621188

IUPAC1-benzyl-2-chloro-3-methylbenzene;isocyanic acid
SMILESCc1cccc(Cc2ccccc2)c1Cl.N=C=O.N=C=O
InChIInChI=1S/C14H13Cl.2CHNO/c1-11-6-5-9-13(14(11)15)10-12-7-3-2-4-8-12;2*2-1-3/h2-9H,10H2,1H3;2*2H
InChIKeyZCPLRVCCBBHHFC-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.04
Rot. Bonds2

About 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid

1-benzyl-2-chloro-3-methylbenzene;isocyanic acid (PubChem CID 88621188) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid.

Molecular Properties

Compound Name1-benzyl-2-chloro-3-methylbenzene;isocyanic acid
PubChem CID88621188
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name1-benzyl-2-chloro-3-methylbenzene;isocyanic acid
SMILESCc1cccc(Cc2ccccc2)c1Cl.N=C=O.N=C=O
InChIInChI=1S/C14H13Cl.2CHNO/c1-11-6-5-9-13(14(11)15)10-12-7-3-2-4-8-12;2*2-1-3/h2-9H,10H2,1H3;2*2H
InChIKeyZCPLRVCCBBHHFC-UHFFFAOYSA-N
XLogP4.04
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzylbenzene;isocyanic acid
CID 172862527
1-benzyl-2-chloro-3,4-dimethylbenzene
CID 141001175
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
lithium;benzylbenzene;hydride;isocyanic acid
CID 173310633
2-(2-chloro-3-methylphenyl)acetaldehyde
CID 59259547
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
bis(3-benzyl-2-chlorophenyl)methanone
CID 141224767
N-[2-(2-chloro-3-methylphenyl)ethyl]-2-phenylethanamine
CID 142007864
1,3-dibenzyl-2-chloro-5-methylbenzene
CID 159286619
azane;1-benzyl-2,3-dimethylbenzene;hydrochloride
CID 174867327
1-(2-benzylphenyl)-2,5-dimethylpyrrole
CID 15643956

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid?
The IUPAC name of 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid (CID 88621188) is 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid.
What is the SMILES notation for 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid?
The canonical SMILES for 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid is Cc1cccc(Cc2ccccc2)c1Cl.N=C=O.N=C=O.
What is the InChIKey of 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid?
The InChIKey is ZCPLRVCCBBHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl.2CHNO/c1-11-6-5-9-13(14(11)15)10-12-7-3-2-4-8-12;2*2-1-3/h2-9H,10H2,1H3;2*2H.
What are the key properties of 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid?
1-benzyl-2-chloro-3-methylbenzene;isocyanic acid has a molecular weight of 302.76 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-chloro-3-methylbenzene;isocyanic acid is sourced from PubChem (CID 88621188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).