5-chloro-1-isocyanato-2-methoxy-3-methylbenzene

C9H8ClNO2 — CID 82282081

IUPAC5-chloro-1-isocyanato-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(Cl)cc1N=C=O
InChIInChI=1S/C9H8ClNO2/c1-6-3-7(10)4-8(11-5-12)9(6)13-2/h3-4H,1-2H3
InChIKeyHTZQRTLRYPLHPW-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.62
Rot. Bonds2

About 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene

5-chloro-1-isocyanato-2-methoxy-3-methylbenzene (PubChem CID 82282081) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene.

Molecular Properties

Compound Name5-chloro-1-isocyanato-2-methoxy-3-methylbenzene
PubChem CID82282081
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name5-chloro-1-isocyanato-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(Cl)cc1N=C=O
InChIInChI=1S/C9H8ClNO2/c1-6-3-7(10)4-8(11-5-12)9(6)13-2/h3-4H,1-2H3
InChIKeyHTZQRTLRYPLHPW-UHFFFAOYSA-N
XLogP2.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene
CID 95454529
1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene
CID 169355771
5-chloro-1-fluoro-2-isocyanato-3-methylbenzene
CID 54334520
1-bromo-2,5-dichloro-3-isocyanatobenzene
CID 169354684
2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
CID 116866596
1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten(2+)
CID 20657638
methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate
CID 169355547
2-(5-chloro-2-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 82293509
5-chloro-2-isocyanato-3-methylbenzoic acid
CID 169355726
amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol
CID 116939486
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263199

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene?
The IUPAC name of 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene (CID 82282081) is 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene.
What is the SMILES notation for 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene?
The canonical SMILES for 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene is COc1c(C)cc(Cl)cc1N=C=O.
What is the InChIKey of 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene?
The InChIKey is HTZQRTLRYPLHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c1-6-3-7(10)4-8(11-5-12)9(6)13-2/h3-4H,1-2H3.
What are the key properties of 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene?
5-chloro-1-isocyanato-2-methoxy-3-methylbenzene has a molecular weight of 197.62 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-isocyanato-2-methoxy-3-methylbenzene is sourced from PubChem (CID 82282081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).