5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

C14H6Cl2N4O3 — CID 11175492

IUPAC5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
InChIInChI=1S/C14H6Cl2N4O3/c15-7-2-1-5(3-8(7)16)9-6(4-17)12(21)18-11-10(9)13(22)20-14(23)19-11/h1-3H,(H3,18,19,20,21,22,23)
InChIKeyKRHVULPLSFIEAG-UHFFFAOYSA-N
MW349.13 g/mol
LogP1.75
Rot. Bonds1

About 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 11175492) has the molecular formula C14H6Cl2N4O3 and a molecular weight of 349.13 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID11175492
Molecular FormulaC14H6Cl2N4O3
Molecular Weight349.13 g/mol
Exact Mass347.98
IUPAC Name5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
InChIInChI=1S/C14H6Cl2N4O3/c15-7-2-1-5(3-8(7)16)9-6(4-17)12(21)18-11-10(9)13(22)20-14(23)19-11/h1-3H,(H3,18,19,20,21,22,23)
InChIKeyKRHVULPLSFIEAG-UHFFFAOYSA-N
XLogP1.75
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 11175492) is 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc(Cl)c(Cl)c2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O.
What is the InChIKey of 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is KRHVULPLSFIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2N4O3/c15-7-2-1-5(3-8(7)16)9-6(4-17)12(21)18-11-10(9)13(22)20-14(23)19-11/h1-3H,(H3,18,19,20,21,22,23).
What are the key properties of 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 349.13 g/mol, XLogP of 1.75, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 11175492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).