3-cyanopropyl 3-cyanobenzoate

C12H10N2O2 — CID 46573563

IUPAC3-cyanopropyl 3-cyanobenzoate
SMILESN#CCCCOC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H10N2O2/c13-6-1-2-7-16-12(15)11-5-3-4-10(8-11)9-14/h3-5,8H,1-2,7H2
InChIKeyKDDMMQXNTKKFLV-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.02
Rot. Bonds4

About 3-cyanopropyl 3-cyanobenzoate

3-cyanopropyl 3-cyanobenzoate (PubChem CID 46573563) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-cyanopropyl 3-cyanobenzoate.

Molecular Properties

Compound Name3-cyanopropyl 3-cyanobenzoate
PubChem CID46573563
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-cyanopropyl 3-cyanobenzoate
SMILESN#CCCCOC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H10N2O2/c13-6-1-2-7-16-12(15)11-5-3-4-10(8-11)9-14/h3-5,8H,1-2,7H2
InChIKeyKDDMMQXNTKKFLV-UHFFFAOYSA-N
XLogP2.02
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-cyanobenzoate
CID 43389575
2-cyanoethyl 3-aminobenzoate
CID 163381555
3-(4-cyanobutanoyl)benzonitrile
CID 24723832
5-cyanopentyl benzoate
CID 118627179
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638
3-(2-cyanoacetyl)benzonitrile
CID 23423882
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
(2-fluorophenyl)methyl 3-cyanobenzoate
CID 2626137

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 3-cyanobenzoate?
The IUPAC name of 3-cyanopropyl 3-cyanobenzoate (CID 46573563) is 3-cyanopropyl 3-cyanobenzoate.
What is the SMILES notation for 3-cyanopropyl 3-cyanobenzoate?
The canonical SMILES for 3-cyanopropyl 3-cyanobenzoate is N#CCCCOC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyanopropyl 3-cyanobenzoate?
The InChIKey is KDDMMQXNTKKFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-6-1-2-7-16-12(15)11-5-3-4-10(8-11)9-14/h3-5,8H,1-2,7H2.
What are the key properties of 3-cyanopropyl 3-cyanobenzoate?
3-cyanopropyl 3-cyanobenzoate has a molecular weight of 214.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 3-cyanobenzoate is sourced from PubChem (CID 46573563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).