4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene

C11H12ClNO2 — CID 82080893

IUPAC4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C(C)(C)N=C=O
InChIInChI=1S/C11H12ClNO2/c1-11(2,13-7-14)9-6-8(12)4-5-10(9)15-3/h4-6H,1-3H3
InChIKeyKAKOTHNLQXUPMR-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.92
Rot. Bonds3

About 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene

4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene (PubChem CID 82080893) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene.

Molecular Properties

Compound Name4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene
PubChem CID82080893
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C(C)(C)N=C=O
InChIInChI=1S/C11H12ClNO2/c1-11(2,13-7-14)9-6-8(12)4-5-10(9)15-3/h4-6H,1-3H3
InChIKeyKAKOTHNLQXUPMR-UHFFFAOYSA-N
XLogP2.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.92
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

2-(5-chloro-2-methoxyphenyl)propane-2-thiol
CID 116866548
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CID 130684058
1-chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid
CID 83843382
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CID 105426373
1-chloro-2-(2-isocyanatopropan-2-yl)benzene
CID 82076084
2-(5-chloro-2-methoxyphenyl)-N,2-dimethylpropanehydrazide
CID 116845891
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
2-amino-2-(5-chloro-2-methoxyphenyl)-2-cyclopropylacetic acid
CID 3917542
1-(5-chloro-2-methoxyphenyl)-1-(4-methylphenyl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene?
The IUPAC name of 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene (CID 82080893) is 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene.
What is the SMILES notation for 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene?
The canonical SMILES for 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene is COc1ccc(Cl)cc1C(C)(C)N=C=O.
What is the InChIKey of 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene?
The InChIKey is KAKOTHNLQXUPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-11(2,13-7-14)9-6-8(12)4-5-10(9)15-3/h4-6H,1-3H3.
What are the key properties of 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene?
4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene has a molecular weight of 225.68 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene is sourced from PubChem (CID 82080893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).