10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

C19H12N4O3 — CID 71819004

IUPAC10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESCOc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1
InChIInChI=1S/C19H12N4O3/c1-26-14-4-2-3-13(9-14)23-16-7-11(10-20)5-6-12(16)8-15-17(23)21-19(25)22-18(15)24/h2-9H,1H3,(H,22,24,25)
InChIKeyLSNADVQDLSNQPZ-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.06
Rot. Bonds2

About 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 71819004) has the molecular formula C19H12N4O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID71819004
Molecular FormulaC19H12N4O3
Molecular Weight344.33 g/mol
Exact Mass344.09
IUPAC Name10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESCOc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1
InChIInChI=1S/C19H12N4O3/c1-26-14-4-2-3-13(9-14)23-16-7-11(10-20)5-6-12(16)8-15-17(23)21-19(25)22-18(15)24/h2-9H,1H3,(H,22,24,25)
InChIKeyLSNADVQDLSNQPZ-UHFFFAOYSA-N
XLogP2.06
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 71819004) is 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is COc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1.
What is the InChIKey of 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is LSNADVQDLSNQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3/c1-26-14-4-2-3-13(9-14)23-16-7-11(10-20)5-6-12(16)8-15-17(23)21-19(25)22-18(15)24/h2-9H,1H3,(H,22,24,25).
What are the key properties of 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 71819004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).