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

C16H18ClNO2 — CID 117471226

IUPAC1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(OCC3CC3)c2)CCCC1
InChIInChI=1S/C16H18ClNO2/c17-14-6-5-13(9-15(14)20-10-12-3-4-12)16(18-11-19)7-1-2-8-16/h5-6,9,12H,1-4,7-8,10H2
InChIKeyBMFKMSYSALSDCG-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.23
Rot. Bonds5

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

1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117471226) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117471226
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(OCC3CC3)c2)CCCC1
InChIInChI=1S/C16H18ClNO2/c17-14-6-5-13(9-15(14)20-10-12-3-4-12)16(18-11-19)7-1-2-8-16/h5-6,9,12H,1-4,7-8,10H2
InChIKeyBMFKMSYSALSDCG-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

4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
CID 117471217
1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117473987
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117492693
2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
CID 117474103
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
CID 169355278
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene (CID 117471226) is 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2ccc(Cl)c(OCC3CC3)c2)CCCC1.
What is the InChIKey of 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is BMFKMSYSALSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-14-6-5-13(9-15(14)20-10-12-3-4-12)16(18-11-19)7-1-2-8-16/h5-6,9,12H,1-4,7-8,10H2.
What are the key properties of 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene?
1-chloro-2-(cyclopropylmethoxy)-4-(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 1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117471226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).