1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene

C13H14ClNO3 — CID 117422754

IUPAC1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCCOc1cc(OC)c(Cl)cc1C1(N=C=O)CC1
InChIInChI=1S/C13H14ClNO3/c1-3-18-11-7-12(17-2)10(14)6-9(11)13(4-5-13)15-8-16/h6-7H,3-5H2,1-2H3
InChIKeyJXRSMMVZUIDYAA-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.07
Rot. Bonds5

About 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene

1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene (PubChem CID 117422754) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
PubChem CID117422754
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCCOc1cc(OC)c(Cl)cc1C1(N=C=O)CC1
InChIInChI=1S/C13H14ClNO3/c1-3-18-11-7-12(17-2)10(14)6-9(11)13(4-5-13)15-8-16/h6-7H,3-5H2,1-2H3
InChIKeyJXRSMMVZUIDYAA-UHFFFAOYSA-N
XLogP3.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.07
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

1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117309286
[1-(5-chloro-2-ethoxy-4-methoxyphenyl)cyclopropyl]methanamine
CID 117392540
1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117416863
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117356009
1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117492693
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The IUPAC name of 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene (CID 117422754) is 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene.
What is the SMILES notation for 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The canonical SMILES for 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene is CCOc1cc(OC)c(Cl)cc1C1(N=C=O)CC1.
What is the InChIKey of 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The InChIKey is JXRSMMVZUIDYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-18-11-7-12(17-2)10(14)6-9(11)13(4-5-13)15-8-16/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene?
1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene has a molecular weight of 267.71 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene is sourced from PubChem (CID 117422754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).