dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile

C14H15Cl2N4O3P — CID 158387089

IUPACdichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
SMILESCOP(=O)(Cl)Cl.COc1nc(/C=C/C#N)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H12N4O.CH3Cl2O2P/c1-10-8-17(9-15-10)12-6-5-11(4-3-7-14)16-13(12)18-2;1-5-6(2,3)4/h3-6,8-9H,1-2H3;1H3/b4-3+;
InChIKeyGWMOCZPPAKLQBU-BJILWQEISA-N
MW389.18 g/mol
LogP4.34
Rot. Bonds4

About dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile

dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 158387089) has the molecular formula C14H15Cl2N4O3P and a molecular weight of 389.18 g/mol. Its IUPAC name is dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Namedichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
PubChem CID158387089
Molecular FormulaC14H15Cl2N4O3P
Molecular Weight389.18 g/mol
Exact Mass388.03
IUPAC Namedichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
SMILESCOP(=O)(Cl)Cl.COc1nc(/C=C/C#N)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H12N4O.CH3Cl2O2P/c1-10-8-17(9-15-10)12-6-5-11(4-3-7-14)16-13(12)18-2;1-5-6(2,3)4/h3-6,8-9H,1-2H3;1H3/b4-3+;
InChIKeyGWMOCZPPAKLQBU-BJILWQEISA-N
XLogP4.34
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
CID 66839224
(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid
CID 143143731
(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 25210892
ethyl 3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enimidate
CID 77194961
(2E)-2-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanamide
CID 172813669
N-[3-(2,4-difluorophenyl)-4-methyl-2-oxo-1,3-diazinan-1-yl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
CID 66839702
(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 90926050
(5R)-4-(2,4-difluorophenyl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5-methyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 57466381
8-(4-chlorophenyl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 25215017
2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
CID 66839727
8-(2-fluorophenyl)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839687
6-(3,5-difluorophenyl)-2-methoxy-3-(4-methylimidazol-1-yl)pyridine
CID 171682304

Frequently Asked Questions

What is the IUPAC name of dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile (CID 158387089) is dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile is COP(=O)(Cl)Cl.COc1nc(/C=C/C#N)ccc1-n1cnc(C)c1.
What is the InChIKey of dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is GWMOCZPPAKLQBU-BJILWQEISA-N. The full InChI is InChI=1S/C13H12N4O.CH3Cl2O2P/c1-10-8-17(9-15-10)12-6-5-11(4-3-7-14)16-13(12)18-2;1-5-6(2,3)4/h3-6,8-9H,1-2H3;1H3/b4-3+;.
What are the key properties of dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile?
dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 389.18 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 158387089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).