3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid

C13H14N4O3 — CID 54302824

IUPAC3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid
SMILESO=C(O)c1c(=O)[nH]nc2cccc(N3CCNCC3)c12
InChIInChI=1S/C13H14N4O3/c18-12-11(13(19)20)10-8(15-16-12)2-1-3-9(10)17-6-4-14-5-7-17/h1-3,14H,4-7H2,(H,16,18)(H,19,20)
InChIKeySFLAJPCTSRDBKD-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.03
Rot. Bonds2

About 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid

3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid (PubChem CID 54302824) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid
PubChem CID54302824
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid
SMILESO=C(O)c1c(=O)[nH]nc2cccc(N3CCNCC3)c12
InChIInChI=1S/C13H14N4O3/c18-12-11(13(19)20)10-8(15-16-12)2-1-3-9(10)17-6-4-14-5-7-17/h1-3,14H,4-7H2,(H,16,18)(H,19,20)
InChIKeySFLAJPCTSRDBKD-UHFFFAOYSA-N
XLogP0.03
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-carbamoyl-3-piperazin-1-ylbenzoic acid
CID 172739762
3-(benzenesulfonyl)-4-chloro-5-piperazin-1-yl-2H-indazole
CID 11740294
1-(2-acetyl-3-piperazin-1-ylphenyl)ethanone
CID 176967580
2-(methylcarbamoyl)-3-piperazin-1-ylbenzoic acid
CID 175568528
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
2-phenyl-6-(2-piperazin-1-ylphenyl)benzamide
CID 69412038
2-methyl-5-piperazin-1-ylquinazoline
CID 57444358
5-piperazin-1-ylquinoline
CID 10656226
2-piperazin-1-ylbenzoyl bromide
CID 141087423
3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole
CID 117475751
1-(2-nitro-6-piperazin-1-ylphenyl)ethanone
CID 126662095
N,N-dimethyl-8-piperazin-1-ylisoquinolin-1-amine
CID 82572802

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid?
The IUPAC name of 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid (CID 54302824) is 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid.
What is the SMILES notation for 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid?
The canonical SMILES for 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid is O=C(O)c1c(=O)[nH]nc2cccc(N3CCNCC3)c12.
What is the InChIKey of 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid?
The InChIKey is SFLAJPCTSRDBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12-11(13(19)20)10-8(15-16-12)2-1-3-9(10)17-6-4-14-5-7-17/h1-3,14H,4-7H2,(H,16,18)(H,19,20).
What are the key properties of 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid?
3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-piperazin-1-yl-2H-cinnoline-4-carboxylic acid is sourced from PubChem (CID 54302824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).