5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid

C12H7N3O4 — CID 91128673

IUPAC5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid
SMILESO=C(O)c1nnc(C(=O)O)c2c1[nH]c1ccccc12
InChIInChI=1S/C12H7N3O4/c16-11(17)9-7-5-3-1-2-4-6(5)13-8(7)10(12(18)19)15-14-9/h1-4,13H,(H,16,17)(H,18,19)
InChIKeyQGZMDPMIOLUSKY-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.51
Rot. Bonds2

About 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid

5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid (PubChem CID 91128673) has the molecular formula C12H7N3O4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid
PubChem CID91128673
Molecular FormulaC12H7N3O4
Molecular Weight257.21 g/mol
Exact Mass257.04
IUPAC Name5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid
SMILESO=C(O)c1nnc(C(=O)O)c2c1[nH]c1ccccc12
InChIInChI=1S/C12H7N3O4/c16-11(17)9-7-5-3-1-2-4-6(5)13-8(7)10(12(18)19)15-14-9/h1-4,13H,(H,16,17)(H,18,19)
InChIKeyQGZMDPMIOLUSKY-UHFFFAOYSA-N
XLogP1.51
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid
CID 16750098
9H-carbazole;carbonic acid
CID 67577328
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
7H-indolo[2,3-c]quinolin-6-yl-(4-methylphenyl)methanone
CID 170637595
methyl 4-methyl-5H-pyrido[4,3-b]indole-1-carboxylate
CID 13351962
diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
CID 102268938
1-chloro-9H-carbazole-3,4-dicarboxylic acid
CID 67894705
methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate
CID 13351963
benzoic acid;9H-carbazole
CID 162147282
3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
CID 10638837
6,13-diazatetracyclo[12.4.0.02,5.07,12]octadeca-1(18),2(5),7,9,11,14,16-heptaene-3,4-dione
CID 51038700
2-(9H-carbazole-1-carbonyl)benzoic acid
CID 54401477

Frequently Asked Questions

What is the IUPAC name of 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid?
The IUPAC name of 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid (CID 91128673) is 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid.
What is the SMILES notation for 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid?
The canonical SMILES for 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid is O=C(O)c1nnc(C(=O)O)c2c1[nH]c1ccccc12.
What is the InChIKey of 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid?
The InChIKey is QGZMDPMIOLUSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c16-11(17)9-7-5-3-1-2-4-6(5)13-8(7)10(12(18)19)15-14-9/h1-4,13H,(H,16,17)(H,18,19).
What are the key properties of 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid?
5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid has a molecular weight of 257.21 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-pyridazino[4,5-b]indole-1,4-dicarboxylic acid is sourced from PubChem (CID 91128673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).