2-chloro-1-ethoxy-4-isocyanobenzene

C9H8ClNO — CID 153308113

IUPAC2-chloro-1-ethoxy-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C9H8ClNO/c1-3-12-9-5-4-7(11-2)6-8(9)10/h4-6H,3H2,1H3
InChIKeyDAZJIBGQGDPEKI-UHFFFAOYSA-N
MW181.62 g/mol
LogP3.29
Rot. Bonds2

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

2-chloro-1-ethoxy-4-isocyanobenzene (PubChem CID 153308113) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-isocyanobenzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-isocyanobenzene
PubChem CID153308113
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name2-chloro-1-ethoxy-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C9H8ClNO/c1-3-12-9-5-4-7(11-2)6-8(9)10/h4-6H,3H2,1H3
InChIKeyDAZJIBGQGDPEKI-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

2-(3-chloro-4-ethoxyphenyl)propan-2-ol
CID 116963403
4-chloro-2-ethoxy-1-isocyanobenzene
CID 123227170
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
2,4-dichloro-1-ethoxybenzene;formic acid
CID 145046183
3-chloro-4-ethoxybenzoate
CID 6927202
1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836
2-(3-chloro-4-ethoxyphenoxy)ethanamine
CID 96671591
CID 174570347
CID 174570347
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-isocyanobenzene?
The IUPAC name of 2-chloro-1-ethoxy-4-isocyanobenzene (CID 153308113) is 2-chloro-1-ethoxy-4-isocyanobenzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-isocyanobenzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-isocyanobenzene is [C-]#[N+]c1ccc(OCC)c(Cl)c1.
What is the InChIKey of 2-chloro-1-ethoxy-4-isocyanobenzene?
The InChIKey is DAZJIBGQGDPEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-3-12-9-5-4-7(11-2)6-8(9)10/h4-6H,3H2,1H3.
What are the key properties of 2-chloro-1-ethoxy-4-isocyanobenzene?
2-chloro-1-ethoxy-4-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 2-chloro-1-ethoxy-4-isocyanobenzene is sourced from PubChem (CID 153308113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).