4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride

C12H13ClN4O2 — CID 164576960

IUPAC4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride
SMILESO=C(O)c1cc2[nH]cnc2c(C2=CCC[NH2+]C2)n1.[Cl-]
InChIInChI=1S/C12H12N4O2.ClH/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7;/h2,4,6,13H,1,3,5H2,(H,14,15)(H,17,18);1H
InChIKeyLGEPWVWKTDFBFH-UHFFFAOYSA-N
MW280.71 g/mol
LogP-2.99
Rot. Bonds2

About 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride

4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride (PubChem CID 164576960) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride.

Molecular Properties

Compound Name4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride
PubChem CID164576960
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride
SMILESO=C(O)c1cc2[nH]cnc2c(C2=CCC[NH2+]C2)n1.[Cl-]
InChIInChI=1S/C12H12N4O2.ClH/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7;/h2,4,6,13H,1,3,5H2,(H,14,15)(H,17,18);1H
InChIKeyLGEPWVWKTDFBFH-UHFFFAOYSA-N
XLogP-2.99
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 5-2.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride with MolForge

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Related Compounds

1-(5-Carboxy-1h-benzo[d]-imidazol-2-ylmethyl)pyridinium chloride
CID 50907898
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622
2-(Pyridin-2-yl)-1H-benzo[d]imidazole-6-carboxylic acid
CID 513895
5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
CID 89858633
2-(3-Pyridinyl)-1H-benzimidazole-6-carboxylic acid
CID 2771805
3H-imidazo(4,5-b)pyridine-5-carboxylic acid
CID 21818978
4-(((2,6-diamino-9H-purin-8-yl)methyl)amino)benzoic acid
CID 3246450
4-(9H-purin-6-ylamino)benzoic acid
CID 4294777
methyl 4-phenyl-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 44368836
Methyl 3H-imidazo[4,5-C]pyridine-6-carboxylate
CID 21892231
3-(9H-purin-6-ylamino)benzoic acid
CID 39378450
9H-Pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
CID 44436486

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride?
The IUPAC name of 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride (CID 164576960) is 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride.
What is the SMILES notation for 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride?
The canonical SMILES for 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride is O=C(O)c1cc2[nH]cnc2c(C2=CCC[NH2+]C2)n1.[Cl-].
What is the InChIKey of 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride?
The InChIKey is LGEPWVWKTDFBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2.ClH/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7;/h2,4,6,13H,1,3,5H2,(H,14,15)(H,17,18);1H.
What are the key properties of 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride?
4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride has a molecular weight of 280.71 g/mol, XLogP of -2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1H-imidazo[4,5-c]pyridine-6-carboxylic acid chloride is sourced from PubChem (CID 164576960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).