9-methoxy-5-nitrobenzo[h]chromen-2-one

C14H9NO5 — CID 71592252

IUPAC9-methoxy-5-nitrobenzo[h]chromen-2-one
SMILESCOc1ccc2cc([N+](=O)[O-])c3ccc(=O)oc3c2c1
InChIInChI=1S/C14H9NO5/c1-19-9-3-2-8-6-12(15(17)18)10-4-5-13(16)20-14(10)11(8)7-9/h2-7H,1H3
InChIKeyFEFDFGCKFYFWHV-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.86
Rot. Bonds2

About 9-methoxy-5-nitrobenzo[h]chromen-2-one

9-methoxy-5-nitrobenzo[h]chromen-2-one (PubChem CID 71592252) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 9-methoxy-5-nitrobenzo[h]chromen-2-one.

Molecular Properties

Compound Name9-methoxy-5-nitrobenzo[h]chromen-2-one
PubChem CID71592252
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name9-methoxy-5-nitrobenzo[h]chromen-2-one
SMILESCOc1ccc2cc([N+](=O)[O-])c3ccc(=O)oc3c2c1
InChIInChI=1S/C14H9NO5/c1-19-9-3-2-8-6-12(15(17)18)10-4-5-13(16)20-14(10)11(8)7-9/h2-7H,1H3
InChIKeyFEFDFGCKFYFWHV-UHFFFAOYSA-N
XLogP2.86
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-5-nitrobenzo[h]chromen-2-one?
The IUPAC name of 9-methoxy-5-nitrobenzo[h]chromen-2-one (CID 71592252) is 9-methoxy-5-nitrobenzo[h]chromen-2-one.
What is the SMILES notation for 9-methoxy-5-nitrobenzo[h]chromen-2-one?
The canonical SMILES for 9-methoxy-5-nitrobenzo[h]chromen-2-one is COc1ccc2cc([N+](=O)[O-])c3ccc(=O)oc3c2c1.
What is the InChIKey of 9-methoxy-5-nitrobenzo[h]chromen-2-one?
The InChIKey is FEFDFGCKFYFWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c1-19-9-3-2-8-6-12(15(17)18)10-4-5-13(16)20-14(10)11(8)7-9/h2-7H,1H3.
What are the key properties of 9-methoxy-5-nitrobenzo[h]chromen-2-one?
9-methoxy-5-nitrobenzo[h]chromen-2-one has a molecular weight of 271.23 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-5-nitrobenzo[h]chromen-2-one is sourced from PubChem (CID 71592252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).