4-chloro-2-ethoxy-1-isocyanobenzene

C9H8ClNO — CID 123227170

IUPAC4-chloro-2-ethoxy-1-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Cl)cc1OCC
InChIInChI=1S/C9H8ClNO/c1-3-12-9-6-7(10)4-5-8(9)11-2/h4-6H,3H2,1H3
InChIKeyUZRRAIHNXCELLX-UHFFFAOYSA-N
MW181.62 g/mol
LogP3.29
Rot. Bonds2

About 4-chloro-2-ethoxy-1-isocyanobenzene

4-chloro-2-ethoxy-1-isocyanobenzene (PubChem CID 123227170) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 4-chloro-2-ethoxy-1-isocyanobenzene.

Molecular Properties

Compound Name4-chloro-2-ethoxy-1-isocyanobenzene
PubChem CID123227170
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name4-chloro-2-ethoxy-1-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Cl)cc1OCC
InChIInChI=1S/C9H8ClNO/c1-3-12-9-6-7(10)4-5-8(9)11-2/h4-6H,3H2,1H3
InChIKeyUZRRAIHNXCELLX-UHFFFAOYSA-N
XLogP3.29
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-ethoxybenzenethiol
CID 91656523
4-chloro-1-(3-chloropropyl)-2-ethoxybenzene
CID 118836148
CID 68632303
CID 68632303
2-chloro-1-ethoxy-4-isocyanobenzene
CID 153308113
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-chloro-2-ethoxybenzamide
CID 126998915
4-chloro-2-ethoxy-1-(1-methylsulfanylethyl)benzene
CID 146341812
2-tert-butyl-1-ethoxy-3-isocyanobenzene
CID 153497165
methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate
CID 154632771
(4-chloro-2-ethoxyphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
CID 158742108
4-chloro-1-ethoxy-2-ethynylbenzene
CID 118337292
2,4-dichloro-1-ethoxybenzene;formic acid
CID 145046183

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethoxy-1-isocyanobenzene?
The IUPAC name of 4-chloro-2-ethoxy-1-isocyanobenzene (CID 123227170) is 4-chloro-2-ethoxy-1-isocyanobenzene.
What is the SMILES notation for 4-chloro-2-ethoxy-1-isocyanobenzene?
The canonical SMILES for 4-chloro-2-ethoxy-1-isocyanobenzene is [C-]#[N+]c1ccc(Cl)cc1OCC.
What is the InChIKey of 4-chloro-2-ethoxy-1-isocyanobenzene?
The InChIKey is UZRRAIHNXCELLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-3-12-9-6-7(10)4-5-8(9)11-2/h4-6H,3H2,1H3.
What are the key properties of 4-chloro-2-ethoxy-1-isocyanobenzene?
4-chloro-2-ethoxy-1-isocyanobenzene has a molecular weight of 181.62 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethoxy-1-isocyanobenzene is sourced from PubChem (CID 123227170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).