2-methyl-5-nitroindole-1-carboxylic acid

C10H8N2O4 — CID 22603625

IUPAC2-methyl-5-nitroindole-1-carboxylic acid
SMILESCc1cc2cc([N+](=O)[O-])ccc2n1C(=O)O
InChIInChI=1S/C10H8N2O4/c1-6-4-7-5-8(12(15)16)2-3-9(7)11(6)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyHAFIIWNZERWGHS-UHFFFAOYSA-N
MW220.18 g/mol
LogP2.38
Rot. Bonds1

About 2-methyl-5-nitroindole-1-carboxylic acid

2-methyl-5-nitroindole-1-carboxylic acid (PubChem CID 22603625) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-methyl-5-nitroindole-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-nitroindole-1-carboxylic acid
PubChem CID22603625
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-methyl-5-nitroindole-1-carboxylic acid
SMILESCc1cc2cc([N+](=O)[O-])ccc2n1C(=O)O
InChIInChI=1S/C10H8N2O4/c1-6-4-7-5-8(12(15)16)2-3-9(7)11(6)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyHAFIIWNZERWGHS-UHFFFAOYSA-N
XLogP2.38
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-methyl-5-nitroindole-1-carboxylate
CID 174684425
2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
1-ethyl-5-nitroindole-2-carboxylate
CID 22381020
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate
CID 57209643
3-iodo-5-nitroindazole-1-carboxylic acid
CID 68674037
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
2-(5-nitro-2-phenylindol-1-yl)butanoic acid
CID 67285037
1-(5-nitroindol-1-yl)ethanol
CID 141070113
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitroindole-1-carboxylic acid?
The IUPAC name of 2-methyl-5-nitroindole-1-carboxylic acid (CID 22603625) is 2-methyl-5-nitroindole-1-carboxylic acid.
What is the SMILES notation for 2-methyl-5-nitroindole-1-carboxylic acid?
The canonical SMILES for 2-methyl-5-nitroindole-1-carboxylic acid is Cc1cc2cc([N+](=O)[O-])ccc2n1C(=O)O.
What is the InChIKey of 2-methyl-5-nitroindole-1-carboxylic acid?
The InChIKey is HAFIIWNZERWGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6-4-7-5-8(12(15)16)2-3-9(7)11(6)10(13)14/h2-5H,1H3,(H,13,14).
What are the key properties of 2-methyl-5-nitroindole-1-carboxylic acid?
2-methyl-5-nitroindole-1-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitroindole-1-carboxylic acid is sourced from PubChem (CID 22603625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).