methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate

C22H13NO8 — CID 71493069

IUPACmethyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])c2c(c1O)c(=O)oc1ccccc12
InChIInChI=1S/C22H13NO8/c1-30-21(26)14-10-13(19(24)11-6-2-4-8-15(11)23(28)29)17-12-7-3-5-9-16(12)31-22(27)18(17)20(14)25/h2-10,25H,1H3
InChIKeyDAHNFAHEBYMMSP-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.58
Rot. Bonds4

About methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate

methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate (PubChem CID 71493069) has the molecular formula C22H13NO8 and a molecular weight of 419.35 g/mol. Its IUPAC name is methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate
PubChem CID71493069
Molecular FormulaC22H13NO8
Molecular Weight419.35 g/mol
Exact Mass419.06
IUPAC Namemethyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])c2c(c1O)c(=O)oc1ccccc12
InChIInChI=1S/C22H13NO8/c1-30-21(26)14-10-13(19(24)11-6-2-4-8-15(11)23(28)29)17-12-7-3-5-9-16(12)31-22(27)18(17)20(14)25/h2-10,25H,1H3
InChIKeyDAHNFAHEBYMMSP-UHFFFAOYSA-N
XLogP3.58
TPSA136.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039954
methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
CID 102039955
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135485025
methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate
CID 54738234
methyl 5-nitro-1-oxoisochromene-3-carboxylate
CID 139128739
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate
CID 54768421
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate?
The IUPAC name of methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate (CID 71493069) is methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate?
The canonical SMILES for methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate is COC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])c2c(c1O)c(=O)oc1ccccc12.
What is the InChIKey of methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate?
The InChIKey is DAHNFAHEBYMMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO8/c1-30-21(26)14-10-13(19(24)11-6-2-4-8-15(11)23(28)29)17-12-7-3-5-9-16(12)31-22(27)18(17)20(14)25/h2-10,25H,1H3.
What are the key properties of methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate?
methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate has a molecular weight of 419.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate is sourced from PubChem (CID 71493069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).