4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid

C16H12N2O5 — CID 70607302

IUPAC4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid
SMILESCc1cccc2[nH]c(C(=O)O)c(Oc3ccccc3[N+](=O)[O-])c12
InChIInChI=1S/C16H12N2O5/c1-9-5-4-6-10-13(9)15(14(17-10)16(19)20)23-12-8-3-2-7-11(12)18(21)22/h2-8,17H,1H3,(H,19,20)
InChIKeyKWQYTRKMMZNOBN-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.88
Rot. Bonds4

About 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid

4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid (PubChem CID 70607302) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid
PubChem CID70607302
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid
SMILESCc1cccc2[nH]c(C(=O)O)c(Oc3ccccc3[N+](=O)[O-])c12
InChIInChI=1S/C16H12N2O5/c1-9-5-4-6-10-13(9)15(14(17-10)16(19)20)23-12-8-3-2-7-11(12)18(21)22/h2-8,17H,1H3,(H,19,20)
InChIKeyKWQYTRKMMZNOBN-UHFFFAOYSA-N
XLogP3.88
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.88
H-Bond Donors ≤ 52
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

2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
ethane;1-methyl-2-(2-nitrophenoxy)benzene
CID 90780994
2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid
CID 101264941
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887
4-hydroxy-5-methyl-3-nitro-1H-quinolin-2-one
CID 54696489
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid (CID 70607302) is 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid is Cc1cccc2[nH]c(C(=O)O)c(Oc3ccccc3[N+](=O)[O-])c12.
What is the InChIKey of 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid?
The InChIKey is KWQYTRKMMZNOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-9-5-4-6-10-13(9)15(14(17-10)16(19)20)23-12-8-3-2-7-11(12)18(21)22/h2-8,17H,1H3,(H,19,20).
What are the key properties of 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid?
4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid has a molecular weight of 312.28 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 70607302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).