3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile

C16H11Cl3N4O — CID 161077199

IUPAC3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile
SMILESCOC/C=C/c1cnc(C#N)c(Cl)c1.N#Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C10H9ClN2O.C6H2Cl2N2/c1-14-4-2-3-8-5-9(11)10(6-12)13-7-8;7-4-1-5(8)6(2-9)10-3-4/h2-3,5,7H,4H2,1H3;1,3H/b3-2+;
InChIKeyUFKWABNEKJSCPM-SQQVDAMQSA-N
MW381.65 g/mol
LogP4.53
Rot. Bonds3

About 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile

3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile (PubChem CID 161077199) has the molecular formula C16H11Cl3N4O and a molecular weight of 381.65 g/mol. Its IUPAC name is 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile
PubChem CID161077199
Molecular FormulaC16H11Cl3N4O
Molecular Weight381.65 g/mol
Exact Mass380.00
IUPAC Name3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile
SMILESCOC/C=C/c1cnc(C#N)c(Cl)c1.N#Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C10H9ClN2O.C6H2Cl2N2/c1-14-4-2-3-8-5-9(11)10(6-12)13-7-8;7-4-1-5(8)6(2-9)10-3-4/h2-3,5,7H,4H2,1H3;1,3H/b3-2+;
InChIKeyUFKWABNEKJSCPM-SQQVDAMQSA-N
XLogP4.53
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-prop-1-enylpyridine-2-carbonitrile
CID 66893385
3-chloro-5-(2-phenylethenyl)pyridine-2-carbonitrile
CID 66875240
1-chloro-4-[(E)-3-methoxyprop-1-enyl]benzene
CID 14044887
5-(3-cyanoprop-1-enyl)-3-methylpyridine-2-carbonitrile
CID 170799631
3-chloro-5-iodopyridine-2-carbonitrile
CID 133059354
3-(aminomethyl)-5-chloropyridine-2-carbonitrile
CID 122605010
5-(4-aminobut-1-enyl)-3-methylpyridine-2-carbonitrile
CID 170486897
3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile
CID 143518449
2-[4-[(Z)-[(3,5-dichloro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 9232173
3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate
CID 159984350
bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile
CID 158984897
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile?
The IUPAC name of 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile (CID 161077199) is 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile is COC/C=C/c1cnc(C#N)c(Cl)c1.N#Cc1ncc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile?
The InChIKey is UFKWABNEKJSCPM-SQQVDAMQSA-N. The full InChI is InChI=1S/C10H9ClN2O.C6H2Cl2N2/c1-14-4-2-3-8-5-9(11)10(6-12)13-7-8;7-4-1-5(8)6(2-9)10-3-4/h2-3,5,7H,4H2,1H3;1,3H/b3-2+;.
What are the key properties of 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile?
3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile has a molecular weight of 381.65 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(E)-3-methoxyprop-1-enyl]pyridine-2-carbonitrile;3,5-dichloropyridine-2-carbonitrile is sourced from PubChem (CID 161077199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).