4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid

C16H10N2O6 — CID 159624391

IUPAC4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2ccc3[nH]ccc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O6/c19-15(20)10-2-4-14(13(8-10)18(22)23)24-16(21)11-1-3-12-9(7-11)5-6-17-12/h1-8,17H,(H,19,20)
InChIKeyMOHLCKGAXQILSK-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.99
Rot. Bonds4

About 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid

4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid (PubChem CID 159624391) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid
PubChem CID159624391
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2ccc3[nH]ccc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O6/c19-15(20)10-2-4-14(13(8-10)18(22)23)24-16(21)11-1-3-12-9(7-11)5-6-17-12/h1-8,17H,(H,19,20)
InChIKeyMOHLCKGAXQILSK-UHFFFAOYSA-N
XLogP2.99
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.99
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
chloro 1H-indole-6-carboxylate
CID 175606503
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
4-(1H-indol-5-yloxy)benzoic acid
CID 129206286
ethane;1H-indole-6-carboxylic acid
CID 142472960
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
methyl 7-nitro-1H-indole-5-carboxylate
CID 123135670
benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid
CID 174479588
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
CID 45444162

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid?
The IUPAC name of 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid (CID 159624391) is 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid?
The canonical SMILES for 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid is O=C(O)c1ccc(OC(=O)c2ccc3[nH]ccc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid?
The InChIKey is MOHLCKGAXQILSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c19-15(20)10-2-4-14(13(8-10)18(22)23)24-16(21)11-1-3-12-9(7-11)5-6-17-12/h1-8,17H,(H,19,20).
What are the key properties of 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid?
4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid has a molecular weight of 326.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid is sourced from PubChem (CID 159624391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).