6-chloro-3-nitrochromen-2-one

C9H4ClNO4 — CID 13063427

IUPAC6-chloro-3-nitrochromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C9H4ClNO4/c10-6-1-2-8-5(3-6)4-7(11(13)14)9(12)15-8/h1-4H
InChIKeyUUTRKIYKWPWYSI-UHFFFAOYSA-N
MW225.59 g/mol
LogP2.35
Rot. Bonds1

About 6-chloro-3-nitrochromen-2-one

6-chloro-3-nitrochromen-2-one (PubChem CID 13063427) has the molecular formula C9H4ClNO4 and a molecular weight of 225.59 g/mol. Its IUPAC name is 6-chloro-3-nitrochromen-2-one.

Molecular Properties

Compound Name6-chloro-3-nitrochromen-2-one
PubChem CID13063427
Molecular FormulaC9H4ClNO4
Molecular Weight225.59 g/mol
Exact Mass224.98
IUPAC Name6-chloro-3-nitrochromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C9H4ClNO4/c10-6-1-2-8-5(3-6)4-7(11(13)14)9(12)15-8/h1-4H
InChIKeyUUTRKIYKWPWYSI-UHFFFAOYSA-N
XLogP2.35
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.59
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-chloro-3-nitrochromen-2-one?
The IUPAC name of 6-chloro-3-nitrochromen-2-one (CID 13063427) is 6-chloro-3-nitrochromen-2-one.
What is the SMILES notation for 6-chloro-3-nitrochromen-2-one?
The canonical SMILES for 6-chloro-3-nitrochromen-2-one is O=c1oc2ccc(Cl)cc2cc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-3-nitrochromen-2-one?
The InChIKey is UUTRKIYKWPWYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNO4/c10-6-1-2-8-5(3-6)4-7(11(13)14)9(12)15-8/h1-4H.
What are the key properties of 6-chloro-3-nitrochromen-2-one?
6-chloro-3-nitrochromen-2-one has a molecular weight of 225.59 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitrochromen-2-one is sourced from PubChem (CID 13063427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).