4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene

C16H18ClNO2 — CID 117471217

IUPAC4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(Cl)ccc2OCC2CC2)CCCC1
InChIInChI=1S/C16H18ClNO2/c17-13-5-6-15(20-10-12-3-4-12)14(9-13)16(18-11-19)7-1-2-8-16/h5-6,9,12H,1-4,7-8,10H2
InChIKeyIKDOVEPCGSYGJV-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.23
Rot. Bonds5

About 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene

4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene (PubChem CID 117471217) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
PubChem CID117471217
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(Cl)ccc2OCC2CC2)CCCC1
InChIInChI=1S/C16H18ClNO2/c17-13-5-6-15(20-10-12-3-4-12)14(9-13)16(18-11-19)7-1-2-8-16/h5-6,9,12H,1-4,7-8,10H2
InChIKeyIKDOVEPCGSYGJV-UHFFFAOYSA-N
XLogP4.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.23
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

1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117471226
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117492693
1-[5-chloro-2-(cyclopropylmethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 117493653
1-[5-chloro-2-(cyclobutylmethoxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493677
2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117431403
1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117473987
1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117309286
2-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-methylpyrrolidine
CID 117449114
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
5-chloro-2-cyclopropyloxy-1-(1-isocyanatocyclopentyl)-3-methoxybenzene
CID 117492677
2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
CID 169355278

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene (CID 117471217) is 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2cc(Cl)ccc2OCC2CC2)CCCC1.
What is the InChIKey of 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene?
The InChIKey is IKDOVEPCGSYGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-13-5-6-15(20-10-12-3-4-12)14(9-13)16(18-11-19)7-1-2-8-16/h5-6,9,12H,1-4,7-8,10H2.
What are the key properties of 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene?
4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene has a molecular weight of 291.78 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117471217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).