1,5-dichloro-2-ethoxy-4-isocyanatobenzene

C9H7Cl2NO2 — CID 22150908

IUPAC1,5-dichloro-2-ethoxy-4-isocyanatobenzene
SMILESCCOc1cc(N=C=O)c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NO2/c1-2-14-9-4-8(12-5-13)6(10)3-7(9)11/h3-4H,2H2,1H3
InChIKeyISVMCEXMCMHKTM-UHFFFAOYSA-N
MW232.07 g/mol
LogP3.36
Rot. Bonds3

About 1,5-dichloro-2-ethoxy-4-isocyanatobenzene

1,5-dichloro-2-ethoxy-4-isocyanatobenzene (PubChem CID 22150908) has the molecular formula C9H7Cl2NO2 and a molecular weight of 232.07 g/mol. Its IUPAC name is 1,5-dichloro-2-ethoxy-4-isocyanatobenzene.

Molecular Properties

Compound Name1,5-dichloro-2-ethoxy-4-isocyanatobenzene
PubChem CID22150908
Molecular FormulaC9H7Cl2NO2
Molecular Weight232.07 g/mol
Exact Mass230.99
IUPAC Name1,5-dichloro-2-ethoxy-4-isocyanatobenzene
SMILESCCOc1cc(N=C=O)c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NO2/c1-2-14-9-4-8(12-5-13)6(10)3-7(9)11/h3-4H,2H2,1H3
InChIKeyISVMCEXMCMHKTM-UHFFFAOYSA-N
XLogP3.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 53.36
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

5-chloro-4-isocyanato-2-methoxybenzoic acid
CID 169352064
1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
CID 169352505
1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene
CID 14952481
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene
CID 169352305
1-(4-chloro-2,5-diethoxyphenyl)propan-1-ol
CID 82268035
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702
2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
CID 169355278
1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
CID 10926270
1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117422754

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-ethoxy-4-isocyanatobenzene?
The IUPAC name of 1,5-dichloro-2-ethoxy-4-isocyanatobenzene (CID 22150908) is 1,5-dichloro-2-ethoxy-4-isocyanatobenzene.
What is the SMILES notation for 1,5-dichloro-2-ethoxy-4-isocyanatobenzene?
The canonical SMILES for 1,5-dichloro-2-ethoxy-4-isocyanatobenzene is CCOc1cc(N=C=O)c(Cl)cc1Cl.
What is the InChIKey of 1,5-dichloro-2-ethoxy-4-isocyanatobenzene?
The InChIKey is ISVMCEXMCMHKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO2/c1-2-14-9-4-8(12-5-13)6(10)3-7(9)11/h3-4H,2H2,1H3.
What are the key properties of 1,5-dichloro-2-ethoxy-4-isocyanatobenzene?
1,5-dichloro-2-ethoxy-4-isocyanatobenzene has a molecular weight of 232.07 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-ethoxy-4-isocyanatobenzene is sourced from PubChem (CID 22150908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).