2-ethoxy-4-isocyanatobenzonitrile

C10H8N2O2 — CID 169353655

IUPAC2-ethoxy-4-isocyanatobenzonitrile
SMILESCCOc1cc(N=C=O)ccc1C#N
InChIInChI=1S/C10H8N2O2/c1-2-14-10-5-9(12-7-13)4-3-8(10)6-11/h3-5H,2H2,1H3
InChIKeyMULHWOSIFVBBNX-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.92
Rot. Bonds3

About 2-ethoxy-4-isocyanatobenzonitrile

2-ethoxy-4-isocyanatobenzonitrile (PubChem CID 169353655) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-ethoxy-4-isocyanatobenzonitrile.

Molecular Properties

Compound Name2-ethoxy-4-isocyanatobenzonitrile
PubChem CID169353655
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name2-ethoxy-4-isocyanatobenzonitrile
SMILESCCOc1cc(N=C=O)ccc1C#N
InChIInChI=1S/C10H8N2O2/c1-2-14-10-5-9(12-7-13)4-3-8(10)6-11/h3-5H,2H2,1H3
InChIKeyMULHWOSIFVBBNX-UHFFFAOYSA-N
XLogP1.92
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.92
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

2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168603465
4-chloro-2-ethoxybenzonitrile
CID 22721189
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927
5-isocyanato-2-methylbenzonitrile
CID 71396270
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile
CID 89108907
2-butoxy-1,4-diisocyanatobenzene
CID 139627431
1,2-diethoxy-4-isothiocyanatobenzene
CID 42583511
2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
CID 169355278
2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
CID 174406385
1,5-dichloro-2-ethoxy-4-isocyanatobenzene
CID 22150908

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-isocyanatobenzonitrile?
The IUPAC name of 2-ethoxy-4-isocyanatobenzonitrile (CID 169353655) is 2-ethoxy-4-isocyanatobenzonitrile.
What is the SMILES notation for 2-ethoxy-4-isocyanatobenzonitrile?
The canonical SMILES for 2-ethoxy-4-isocyanatobenzonitrile is CCOc1cc(N=C=O)ccc1C#N.
What is the InChIKey of 2-ethoxy-4-isocyanatobenzonitrile?
The InChIKey is MULHWOSIFVBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-2-14-10-5-9(12-7-13)4-3-8(10)6-11/h3-5H,2H2,1H3.
What are the key properties of 2-ethoxy-4-isocyanatobenzonitrile?
2-ethoxy-4-isocyanatobenzonitrile has a molecular weight of 188.19 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-isocyanatobenzonitrile is sourced from PubChem (CID 169353655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).