2,3-dichloro-6-nitronaphthalene-1,4-dione

C10H3Cl2NO4 — CID 12883018

IUPAC2,3-dichloro-6-nitronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H3Cl2NO4/c11-7-8(12)10(15)6-3-4(13(16)17)1-2-5(6)9(7)14/h1-3H
InChIKeyNQKHIWJEMSIMRV-UHFFFAOYSA-N
MW272.04 g/mol
LogP2.66
Rot. Bonds1

About 2,3-dichloro-6-nitronaphthalene-1,4-dione

2,3-dichloro-6-nitronaphthalene-1,4-dione (PubChem CID 12883018) has the molecular formula C10H3Cl2NO4 and a molecular weight of 272.04 g/mol. Its IUPAC name is 2,3-dichloro-6-nitronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-dichloro-6-nitronaphthalene-1,4-dione
PubChem CID12883018
Molecular FormulaC10H3Cl2NO4
Molecular Weight272.04 g/mol
Exact Mass270.94
IUPAC Name2,3-dichloro-6-nitronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H3Cl2NO4/c11-7-8(12)10(15)6-3-4(13(16)17)1-2-5(6)9(7)14/h1-3H
InChIKeyNQKHIWJEMSIMRV-UHFFFAOYSA-N
XLogP2.66
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-nitronaphthalene-1,4-dione
CID 151632468
1,3,7-trinitrofluoren-9-one
CID 3117442
2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione
CID 23038722
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione
CID 23455965
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
2,6-dinitro-9H-fluorene
CID 3582885
2,7-dinitrofluoren-9-one;pentanoic acid
CID 174419743
1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-nitronaphthalene-1,4-dione?
The IUPAC name of 2,3-dichloro-6-nitronaphthalene-1,4-dione (CID 12883018) is 2,3-dichloro-6-nitronaphthalene-1,4-dione.
What is the SMILES notation for 2,3-dichloro-6-nitronaphthalene-1,4-dione?
The canonical SMILES for 2,3-dichloro-6-nitronaphthalene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2,3-dichloro-6-nitronaphthalene-1,4-dione?
The InChIKey is NQKHIWJEMSIMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl2NO4/c11-7-8(12)10(15)6-3-4(13(16)17)1-2-5(6)9(7)14/h1-3H.
What are the key properties of 2,3-dichloro-6-nitronaphthalene-1,4-dione?
2,3-dichloro-6-nitronaphthalene-1,4-dione has a molecular weight of 272.04 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-nitronaphthalene-1,4-dione is sourced from PubChem (CID 12883018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).