4-chloro-3-nitronaphthalene-1,2-dione

C10H4ClNO4 — CID 14856673

IUPAC4-chloro-3-nitronaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(Cl)=C1[N+](=O)[O-]
InChIInChI=1S/C10H4ClNO4/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12(15)16/h1-4H
InChIKeyDIQFAVYMDIPDDA-UHFFFAOYSA-N
MW237.60 g/mol
LogP1.64
Rot. Bonds1

About 4-chloro-3-nitronaphthalene-1,2-dione

4-chloro-3-nitronaphthalene-1,2-dione (PubChem CID 14856673) has the molecular formula C10H4ClNO4 and a molecular weight of 237.60 g/mol. Its IUPAC name is 4-chloro-3-nitronaphthalene-1,2-dione.

Molecular Properties

Compound Name4-chloro-3-nitronaphthalene-1,2-dione
PubChem CID14856673
Molecular FormulaC10H4ClNO4
Molecular Weight237.60 g/mol
Exact Mass236.98
IUPAC Name4-chloro-3-nitronaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(Cl)=C1[N+](=O)[O-]
InChIInChI=1S/C10H4ClNO4/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12(15)16/h1-4H
InChIKeyDIQFAVYMDIPDDA-UHFFFAOYSA-N
XLogP1.64
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.60
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-chloro-3-nitronaphthalene-1,2-dione?
The IUPAC name of 4-chloro-3-nitronaphthalene-1,2-dione (CID 14856673) is 4-chloro-3-nitronaphthalene-1,2-dione.
What is the SMILES notation for 4-chloro-3-nitronaphthalene-1,2-dione?
The canonical SMILES for 4-chloro-3-nitronaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(Cl)=C1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-nitronaphthalene-1,2-dione?
The InChIKey is DIQFAVYMDIPDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClNO4/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12(15)16/h1-4H.
What are the key properties of 4-chloro-3-nitronaphthalene-1,2-dione?
4-chloro-3-nitronaphthalene-1,2-dione has a molecular weight of 237.60 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitronaphthalene-1,2-dione is sourced from PubChem (CID 14856673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).