3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid

C16H9ClN2O5 — CID 135318021

IUPAC3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESO=C1Nc2ccc(C(=O)O)cc2C1=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9ClN2O5/c17-14(8-1-4-10(5-2-8)19(23)24)13-11-7-9(16(21)22)3-6-12(11)18-15(13)20/h1-7H,(H,18,20)(H,21,22)
InChIKeyAHXMZGBJTXTANP-UHFFFAOYSA-N
MW344.71 g/mol
LogP3.35
Rot. Bonds3

About 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid

3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid (PubChem CID 135318021) has the molecular formula C16H9ClN2O5 and a molecular weight of 344.71 g/mol. Its IUPAC name is 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
PubChem CID135318021
Molecular FormulaC16H9ClN2O5
Molecular Weight344.71 g/mol
Exact Mass344.02
IUPAC Name3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESO=C1Nc2ccc(C(=O)O)cc2C1=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9ClN2O5/c17-14(8-1-4-10(5-2-8)19(23)24)13-11-7-9(16(21)22)3-6-12(11)18-15(13)20/h1-7H,(H,18,20)(H,21,22)
InChIKeyAHXMZGBJTXTANP-UHFFFAOYSA-N
XLogP3.35
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 85365721
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-nitrobenzoic acid;trimethylsilane
CID 175438853
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid (CID 135318021) is 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid is O=C1Nc2ccc(C(=O)O)cc2C1=C(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The InChIKey is AHXMZGBJTXTANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O5/c17-14(8-1-4-10(5-2-8)19(23)24)13-11-7-9(16(21)22)3-6-12(11)18-15(13)20/h1-7H,(H,18,20)(H,21,22).
What are the key properties of 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid?
3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid has a molecular weight of 344.71 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 135318021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).