1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene

C14H17NO3 — CID 117370516

IUPAC1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1cc(CN=C=O)ccc1OC1CCCC1
InChIInChI=1S/C14H17NO3/c1-17-14-8-11(9-15-10-16)6-7-13(14)18-12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3
InChIKeyUMHASZURANCUEP-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.85
Rot. Bonds5

About 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene

1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene (PubChem CID 117370516) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
PubChem CID117370516
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1cc(CN=C=O)ccc1OC1CCCC1
InChIInChI=1S/C14H17NO3/c1-17-14-8-11(9-15-10-16)6-7-13(14)18-12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3
InChIKeyUMHASZURANCUEP-UHFFFAOYSA-N
XLogP2.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412382
3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412381
2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene
CID 117321037
4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
CID 22507326
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
1-cyclobutyloxy-3-(isocyanatomethyl)benzene
CID 117291474
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009
2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
CID 117338039
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071478
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene?
The IUPAC name of 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene (CID 117370516) is 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene.
What is the SMILES notation for 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene?
The canonical SMILES for 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene is COc1cc(CN=C=O)ccc1OC1CCCC1.
What is the InChIKey of 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene?
The InChIKey is UMHASZURANCUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-17-14-8-11(9-15-10-16)6-7-13(14)18-12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3.
What are the key properties of 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene?
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene has a molecular weight of 247.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene is sourced from PubChem (CID 117370516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).