6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid

C16H17ClN3O2P — CID 145416559

IUPAC6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid
SMILESC=C(C)/C(Cl)=C(/CNc1ccc2nccn2c1C(=O)O)C(=C)P
InChIInChI=1S/C16H17ClN3O2P/c1-9(2)14(17)11(10(3)23)8-19-12-4-5-13-18-6-7-20(13)15(12)16(21)22/h4-7,19H,1,3,8,23H2,2H3,(H,21,22)/b14-11+
InChIKeyPLAHVFRAJKQPEN-SDNWHVSQSA-N
MW349.76 g/mol
LogP3.90
Rot. Bonds6

About 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid

6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid (PubChem CID 145416559) has the molecular formula C16H17ClN3O2P and a molecular weight of 349.76 g/mol. Its IUPAC name is 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid
PubChem CID145416559
Molecular FormulaC16H17ClN3O2P
Molecular Weight349.76 g/mol
Exact Mass349.07
IUPAC Name6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid
SMILESC=C(C)/C(Cl)=C(/CNc1ccc2nccn2c1C(=O)O)C(=C)P
InChIInChI=1S/C16H17ClN3O2P/c1-9(2)14(17)11(10(3)23)8-19-12-4-5-13-18-6-7-20(13)15(12)16(21)22/h4-7,19H,1,3,8,23H2,2H3,(H,21,22)/b14-11+
InChIKeyPLAHVFRAJKQPEN-SDNWHVSQSA-N
XLogP3.90
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid?
The IUPAC name of 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid (CID 145416559) is 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid?
The canonical SMILES for 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid is C=C(C)/C(Cl)=C(/CNc1ccc2nccn2c1C(=O)O)C(=C)P.
What is the InChIKey of 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid?
The InChIKey is PLAHVFRAJKQPEN-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H17ClN3O2P/c1-9(2)14(17)11(10(3)23)8-19-12-4-5-13-18-6-7-20(13)15(12)16(21)22/h4-7,19H,1,3,8,23H2,2H3,(H,21,22)/b14-11+.
What are the key properties of 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid?
6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid has a molecular weight of 349.76 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2E)-3-chloro-4-methyl-2-(1-phosphanylethenyl)penta-2,4-dienyl]amino]imidazo[1,2-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 145416559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).