5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid

C9H5ClN2O7S — CID 163712535

IUPAC5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1S(=O)(=O)O
InChIInChI=1S/C9H5ClN2O7S/c10-3-1-4-6(5(2-3)12(15)16)11-7(9(13)14)8(4)20(17,18)19/h1-2,11H,(H,13,14)(H,17,18,19)
InChIKeyKKNJHBHUZFTGOG-UHFFFAOYSA-N
MW320.67 g/mol
LogP1.67
Rot. Bonds3

About 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid

5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid (PubChem CID 163712535) has the molecular formula C9H5ClN2O7S and a molecular weight of 320.67 g/mol. Its IUPAC name is 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid
PubChem CID163712535
Molecular FormulaC9H5ClN2O7S
Molecular Weight320.67 g/mol
Exact Mass319.95
IUPAC Name5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1S(=O)(=O)O
InChIInChI=1S/C9H5ClN2O7S/c10-3-1-4-6(5(2-3)12(15)16)11-7(9(13)14)8(4)20(17,18)19/h1-2,11H,(H,13,14)(H,17,18,19)
InChIKeyKKNJHBHUZFTGOG-UHFFFAOYSA-N
XLogP1.67
TPSA150.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.67
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
5-chloro-7-nitro-1H-indole-2-carboxylic acid
CID 59542969
2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde
CID 3538847
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
4-chloro-2,6-dinitrophenolate
CID 36690453
6-chloro-4-fluoro-8-nitro-9H-pyrido[3,4-b]indole
CID 67165969
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
3,4-dinitrobenzenesulfonic acid
CID 21271067
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid (CID 163712535) is 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1S(=O)(=O)O.
What is the InChIKey of 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid?
The InChIKey is KKNJHBHUZFTGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O7S/c10-3-1-4-6(5(2-3)12(15)16)11-7(9(13)14)8(4)20(17,18)19/h1-2,11H,(H,13,14)(H,17,18,19).
What are the key properties of 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid?
5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid has a molecular weight of 320.67 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid is sourced from PubChem (CID 163712535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).