1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene

C16H19NO2 — CID 117396763

IUPAC1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene
SMILESCc1cccc(OC2CCCC2)c1C1(N=C=O)CC1
InChIInChI=1S/C16H19NO2/c1-12-5-4-8-14(19-13-6-2-3-7-13)15(12)16(9-10-16)17-11-18/h4-5,8,13H,2-3,6-7,9-10H2,1H3
InChIKeyABKRFHRAAFQYJA-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.64
Rot. Bonds4

About 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene

1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene (PubChem CID 117396763) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene.

Molecular Properties

Compound Name1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene
PubChem CID117396763
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene
SMILESCc1cccc(OC2CCCC2)c1C1(N=C=O)CC1
InChIInChI=1S/C16H19NO2/c1-12-5-4-8-14(19-13-6-2-3-7-13)15(12)16(9-10-16)17-11-18/h4-5,8,13H,2-3,6-7,9-10H2,1H3
InChIKeyABKRFHRAAFQYJA-UHFFFAOYSA-N
XLogP3.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.64
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-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene
CID 117402345
1-(2-cyclopentyloxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117438576
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
CID 117330574
[1-(2-cyclopentyloxy-6-methylphenyl)cyclohexyl]methanamine
CID 117464146
1-cyclopentyloxy-2-fluoro-3-methylbenzene
CID 103942608
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
1-cyclohexyloxy-2-fluoro-3-methylbenzene
CID 70930096
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
3-[2-(1-isocyanatocyclobutyl)phenoxy]thiane
CID 117467697

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene?
The IUPAC name of 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene (CID 117396763) is 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene.
What is the SMILES notation for 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene?
The canonical SMILES for 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene is Cc1cccc(OC2CCCC2)c1C1(N=C=O)CC1.
What is the InChIKey of 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene?
The InChIKey is ABKRFHRAAFQYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12-5-4-8-14(19-13-6-2-3-7-13)15(12)16(9-10-16)17-11-18/h4-5,8,13H,2-3,6-7,9-10H2,1H3.
What are the key properties of 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene?
1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene has a molecular weight of 257.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyloxy-2-(1-isocyanatocyclopropyl)-3-methylbenzene is sourced from PubChem (CID 117396763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).