3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide

C13H12N6O — CID 76924053

IUPAC3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1cccc(C#N)c1)c1nn[nH]n1
InChIInChI=1S/C13H12N6O/c1-9(13-16-18-19-17-13)15-12(20)6-5-10-3-2-4-11(7-10)8-14/h2-7,9H,1H3,(H,15,20)(H,16,17,18,19)
InChIKeyBXGIEEZDHKEYNK-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.96
Rot. Bonds4

About 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide

3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide (PubChem CID 76924053) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
PubChem CID76924053
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1cccc(C#N)c1)c1nn[nH]n1
InChIInChI=1S/C13H12N6O/c1-9(13-16-18-19-17-13)15-12(20)6-5-10-3-2-4-11(7-10)8-14/h2-7,9H,1H3,(H,15,20)(H,16,17,18,19)
InChIKeyBXGIEEZDHKEYNK-UHFFFAOYSA-N
XLogP0.96
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76923509
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-(5-bromofuran-2-yl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76923723
(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide
CID 91642737

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide (CID 76924053) is 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide is CC(NC(=O)C=Cc1cccc(C#N)c1)c1nn[nH]n1.
What is the InChIKey of 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide?
The InChIKey is BXGIEEZDHKEYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-9(13-16-18-19-17-13)15-12(20)6-5-10-3-2-4-11(7-10)8-14/h2-7,9H,1H3,(H,15,20)(H,16,17,18,19).
What are the key properties of 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide?
3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide has a molecular weight of 268.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 76924053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).