4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid

C14H9IN2O3 — CID 168585426

IUPAC4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)c(I)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H9IN2O3/c1-7-4-10(11(6-16)13(18)17-7)8-2-3-9(14(19)20)12(15)5-8/h2-5H,1H3,(H,17,18)(H,19,20)
InChIKeyITJJWHIFSBGERT-UHFFFAOYSA-N
MW380.14 g/mol
LogP2.52
Rot. Bonds2

About 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid

4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid (PubChem CID 168585426) has the molecular formula C14H9IN2O3 and a molecular weight of 380.14 g/mol. Its IUPAC name is 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid
PubChem CID168585426
Molecular FormulaC14H9IN2O3
Molecular Weight380.14 g/mol
Exact Mass379.97
IUPAC Name4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)c(I)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H9IN2O3/c1-7-4-10(11(6-16)13(18)17-7)8-2-3-9(14(19)20)12(15)5-8/h2-5H,1H3,(H,17,18)(H,19,20)
InChIKeyITJJWHIFSBGERT-UHFFFAOYSA-N
XLogP2.52
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684
methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate
CID 168586089
4-(6-hydroxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586115
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
4-(3-fluoro-4-phenylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585191
2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid
CID 168584576
4-(3-cyanophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584520
6-methyl-4-[2-(4-methylphenyl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168584676
4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586138
4-(4-bromo-3-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587197
4-[3-(3-hydroxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584648

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid?
The IUPAC name of 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid (CID 168585426) is 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid.
What is the SMILES notation for 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid?
The canonical SMILES for 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid is Cc1cc(-c2ccc(C(=O)O)c(I)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid?
The InChIKey is ITJJWHIFSBGERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O3/c1-7-4-10(11(6-16)13(18)17-7)8-2-3-9(14(19)20)12(15)5-8/h2-5H,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid?
4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid has a molecular weight of 380.14 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid is sourced from PubChem (CID 168585426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).