2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid

C18H11NO8 — CID 89326110

IUPAC2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid
SMILESCc1cc(=O)oc2c(C=O)c(Oc3ccc([N+](=O)[O-])cc3C(=O)O)ccc12
InChIInChI=1S/C18H11NO8/c1-9-6-16(21)27-17-11(9)3-5-15(13(17)8-20)26-14-4-2-10(19(24)25)7-12(14)18(22)23/h2-8H,1H3,(H,22,23)
InChIKeyRSSLSRZCPIZXAG-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.31
Rot. Bonds5

About 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid

2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid (PubChem CID 89326110) has the molecular formula C18H11NO8 and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid
PubChem CID89326110
Molecular FormulaC18H11NO8
Molecular Weight369.29 g/mol
Exact Mass369.05
IUPAC Name2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid
SMILESCc1cc(=O)oc2c(C=O)c(Oc3ccc([N+](=O)[O-])cc3C(=O)O)ccc12
InChIInChI=1S/C18H11NO8/c1-9-6-16(21)27-17-11(9)3-5-15(13(17)8-20)26-14-4-2-10(19(24)25)7-12(14)18(22)23/h2-8H,1H3,(H,22,23)
InChIKeyRSSLSRZCPIZXAG-UHFFFAOYSA-N
XLogP3.31
TPSA136.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxypyridine-3-carboxylic acid
CID 89326131
2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid
CID 89326658
4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
CID 26436675
2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
CID 7345773

Frequently Asked Questions

What is the IUPAC name of 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid?
The IUPAC name of 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid (CID 89326110) is 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid?
The canonical SMILES for 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid is Cc1cc(=O)oc2c(C=O)c(Oc3ccc([N+](=O)[O-])cc3C(=O)O)ccc12.
What is the InChIKey of 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid?
The InChIKey is RSSLSRZCPIZXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO8/c1-9-6-16(21)27-17-11(9)3-5-15(13(17)8-20)26-14-4-2-10(19(24)25)7-12(14)18(22)23/h2-8H,1H3,(H,22,23).
What are the key properties of 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid?
2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid has a molecular weight of 369.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid is sourced from PubChem (CID 89326110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).