1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene

C11H10ClNO2 — CID 117321017

IUPAC1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
SMILESCOc1ccc(Cl)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C11H10ClNO2/c1-15-8-2-3-10(12)9(6-8)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3
InChIKeyHLHGAFIWLOMVND-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.67
Rot. Bonds3

About 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene

1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene (PubChem CID 117321017) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
PubChem CID117321017
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
SMILESCOc1ccc(Cl)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C11H10ClNO2/c1-15-8-2-3-10(12)9(6-8)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3
InChIKeyHLHGAFIWLOMVND-UHFFFAOYSA-N
XLogP2.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.67
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

4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
CID 117440481
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
CID 117478870
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117422754

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The IUPAC name of 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene (CID 117321017) is 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene.
What is the SMILES notation for 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The canonical SMILES for 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene is COc1ccc(Cl)c(C2(N=C=O)CC2)c1.
What is the InChIKey of 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The InChIKey is HLHGAFIWLOMVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-15-8-2-3-10(12)9(6-8)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene?
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene has a molecular weight of 223.66 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene is sourced from PubChem (CID 117321017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).