(4-nitrophenyl)methyl 2-oxochromene-3-carboxylate

C17H11NO6 — CID 671626

IUPAC(4-nitrophenyl)methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11NO6/c19-16(23-10-11-5-7-13(8-6-11)18(21)22)14-9-12-3-1-2-4-15(12)24-17(14)20/h1-9H,10H2
InChIKeyZHGPUIADACMQAN-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.06
Rot. Bonds4

About (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate

(4-nitrophenyl)methyl 2-oxochromene-3-carboxylate (PubChem CID 671626) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-oxochromene-3-carboxylate
PubChem CID671626
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name(4-nitrophenyl)methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11NO6/c19-16(23-10-11-5-7-13(8-6-11)18(21)22)14-9-12-3-1-2-4-15(12)24-17(14)20/h1-9H,10H2
InChIKeyZHGPUIADACMQAN-UHFFFAOYSA-N
XLogP3.06
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate (CID 671626) is (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate?
The InChIKey is ZHGPUIADACMQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c19-16(23-10-11-5-7-13(8-6-11)18(21)22)14-9-12-3-1-2-4-15(12)24-17(14)20/h1-9H,10H2.
What are the key properties of (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate?
(4-nitrophenyl)methyl 2-oxochromene-3-carboxylate has a molecular weight of 325.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 671626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).