methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate

C15H9NO7 — CID 135778081

IUPACmethyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate
SMILESCOC(=O)c1cc2c(ccc3ccc(=O)c([N+](=O)[O-])c32)oc1O
InChIInChI=1S/C15H9NO7/c1-22-14(18)9-6-8-11(23-15(9)19)5-3-7-2-4-10(17)13(12(7)8)16(20)21/h2-6,19H,1H3
InChIKeyPYVCWJZEUMHJNY-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.35
Rot. Bonds2

About methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate

methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate (PubChem CID 135778081) has the molecular formula C15H9NO7 and a molecular weight of 315.24 g/mol. Its IUPAC name is methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate
PubChem CID135778081
Molecular FormulaC15H9NO7
Molecular Weight315.24 g/mol
Exact Mass315.04
IUPAC Namemethyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate
SMILESCOC(=O)c1cc2c(ccc3ccc(=O)c([N+](=O)[O-])c32)oc1O
InChIInChI=1S/C15H9NO7/c1-22-14(18)9-6-8-11(23-15(9)19)5-3-7-2-4-10(17)13(12(7)8)16(20)21/h2-6,19H,1H3
InChIKeyPYVCWJZEUMHJNY-UHFFFAOYSA-N
XLogP2.35
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 6-hydroxy-5-nitronaphthalene-2-carboxylate;methyl 7-hydroxy-8-nitronaphthalene-2-carboxylate
CID 87753572
9-hydroxy-1-methyl-10-nitrobenzo[f]chromen-3-one
CID 139226524
methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate
CID 71493069
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate
CID 50906536
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate (CID 135778081) is methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate is COC(=O)c1cc2c(ccc3ccc(=O)c([N+](=O)[O-])c32)oc1O.
What is the InChIKey of methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate?
The InChIKey is PYVCWJZEUMHJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO7/c1-22-14(18)9-6-8-11(23-15(9)19)5-3-7-2-4-10(17)13(12(7)8)16(20)21/h2-6,19H,1H3.
What are the key properties of methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate?
methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate has a molecular weight of 315.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-10-nitro-9-oxobenzo[f]chromene-2-carboxylate is sourced from PubChem (CID 135778081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).