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

C17H11NO6 — CID 7968421

IUPAC(2-nitrophenyl)methyl 4-oxochromene-2-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cc(=O)c2ccccc2o1
InChIInChI=1S/C17H11NO6/c19-14-9-16(24-15-8-4-2-6-12(14)15)17(20)23-10-11-5-1-3-7-13(11)18(21)22/h1-9H,10H2
InChIKeyWQBPYNPSCBWBPY-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.06
Rot. Bonds4

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

(2-nitrophenyl)methyl 4-oxochromene-2-carboxylate (PubChem CID 7968421) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-oxochromene-2-carboxylate
PubChem CID7968421
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name(2-nitrophenyl)methyl 4-oxochromene-2-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cc(=O)c2ccccc2o1
InChIInChI=1S/C17H11NO6/c19-14-9-16(24-15-8-4-2-6-12(14)15)17(20)23-10-11-5-1-3-7-13(11)18(21)22/h1-9H,10H2
InChIKeyWQBPYNPSCBWBPY-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
CID 901150
(1,3-dioxoisoindol-2-yl)methyl 4-oxochromene-2-carboxylate
CID 7765330
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(3-phenyl-1,2-oxazol-5-yl)methyl 4-oxochromene-2-carboxylate
CID 37136414
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate (CID 7968421) is (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate is O=C(OCc1ccccc1[N+](=O)[O-])c1cc(=O)c2ccccc2o1.
What is the InChIKey of (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate?
The InChIKey is WQBPYNPSCBWBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c19-14-9-16(24-15-8-4-2-6-12(14)15)17(20)23-10-11-5-1-3-7-13(11)18(21)22/h1-9H,10H2.
What are the key properties of (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate?
(2-nitrophenyl)methyl 4-oxochromene-2-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 (2-nitrophenyl)methyl 4-oxochromene-2-carboxylate is sourced from PubChem (CID 7968421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).