5-chloro-7-nitro-1H-indole-2-carboxylic acid

C9H5ClN2O4 — CID 59542969

IUPAC5-chloro-7-nitro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C9H5ClN2O4/c10-5-1-4-2-6(9(13)14)11-8(4)7(3-5)12(15)16/h1-3,11H,(H,13,14)
InChIKeyOITGMXKMPMPOGW-UHFFFAOYSA-N
MW240.60 g/mol
LogP2.43
Rot. Bonds2

About 5-chloro-7-nitro-1H-indole-2-carboxylic acid

5-chloro-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 59542969) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 5-chloro-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-7-nitro-1H-indole-2-carboxylic acid
PubChem CID59542969
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name5-chloro-7-nitro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C9H5ClN2O4/c10-5-1-4-2-6(9(13)14)11-8(4)7(3-5)12(15)16/h1-3,11H,(H,13,14)
InChIKeyOITGMXKMPMPOGW-UHFFFAOYSA-N
XLogP2.43
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-7-nitro-1H-indole-2-carboxylic acid (CID 59542969) is 5-chloro-7-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-7-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-7-nitro-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of 5-chloro-7-nitro-1H-indole-2-carboxylic acid?
The InChIKey is OITGMXKMPMPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c10-5-1-4-2-6(9(13)14)11-8(4)7(3-5)12(15)16/h1-3,11H,(H,13,14).
What are the key properties of 5-chloro-7-nitro-1H-indole-2-carboxylic acid?
5-chloro-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 240.60 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 59542969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).