5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid

C13H8N2O6 — CID 12628432

IUPAC5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid
SMILESCn1c2ccc([N+](=O)[O-])cc2c2oc(C(=O)O)cc(=O)c21
InChIInChI=1S/C13H8N2O6/c1-14-8-3-2-6(15(19)20)4-7(8)12-11(14)9(16)5-10(21-12)13(17)18/h2-5H,1H3,(H,17,18)
InChIKeyRHGDQKHLNBOKLA-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.89
Rot. Bonds2

About 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid

5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid (PubChem CID 12628432) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid
PubChem CID12628432
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid
SMILESCn1c2ccc([N+](=O)[O-])cc2c2oc(C(=O)O)cc(=O)c21
InChIInChI=1S/C13H8N2O6/c1-14-8-3-2-6(15(19)20)4-7(8)12-11(14)9(16)5-10(21-12)13(17)18/h2-5H,1H3,(H,17,18)
InChIKeyRHGDQKHLNBOKLA-UHFFFAOYSA-N
XLogP1.89
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid
CID 68882457
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
N-ethyl-2-[(1-methyl-6-nitro-2-oxoquinolin-4-yl)amino]propanamide
CID 142478299
9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 4143217
9-ethyl-3-methyl-6-nitro-[1,3]oxazino[6,5-b]indole-2,4-dione
CID 15145302
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 82232102
4-(ethylamino)-1-methyl-6-nitroquinolin-2-one
CID 135385757

Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The IUPAC name of 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid (CID 12628432) is 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The canonical SMILES for 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid is Cn1c2ccc([N+](=O)[O-])cc2c2oc(C(=O)O)cc(=O)c21.
What is the InChIKey of 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
The InChIKey is RHGDQKHLNBOKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c1-14-8-3-2-6(15(19)20)4-7(8)12-11(14)9(16)5-10(21-12)13(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid?
5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid has a molecular weight of 288.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid is sourced from PubChem (CID 12628432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).