2-chloro-6-nitronaphthalene-1,4-dione

C10H4ClNO4 — CID 151632468

IUPAC2-chloro-6-nitronaphthalene-1,4-dione
SMILESO=C1C=C(Cl)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H4ClNO4/c11-8-4-9(13)7-3-5(12(15)16)1-2-6(7)10(8)14/h1-4H
InChIKeyQQUNXXHARCIGSA-UHFFFAOYSA-N
MW237.60 g/mol
LogP2.10
Rot. Bonds1

About 2-chloro-6-nitronaphthalene-1,4-dione

2-chloro-6-nitronaphthalene-1,4-dione (PubChem CID 151632468) has the molecular formula C10H4ClNO4 and a molecular weight of 237.60 g/mol. Its IUPAC name is 2-chloro-6-nitronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-6-nitronaphthalene-1,4-dione
PubChem CID151632468
Molecular FormulaC10H4ClNO4
Molecular Weight237.60 g/mol
Exact Mass236.98
IUPAC Name2-chloro-6-nitronaphthalene-1,4-dione
SMILESO=C1C=C(Cl)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H4ClNO4/c11-8-4-9(13)7-3-5(12(15)16)1-2-6(7)10(8)14/h1-4H
InChIKeyQQUNXXHARCIGSA-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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

2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
2-chloronaphthalene-1,4-dione
CID 12503870
2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione
CID 67897734
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
1,3,7-trinitrofluoren-9-one
CID 3117442
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
5-nitro-2-phenylindene-1,3-dione
CID 12776975
2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione
CID 23038722
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
2,6-dinitro-9H-fluorene
CID 3582885

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitronaphthalene-1,4-dione?
The IUPAC name of 2-chloro-6-nitronaphthalene-1,4-dione (CID 151632468) is 2-chloro-6-nitronaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-6-nitronaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-6-nitronaphthalene-1,4-dione is O=C1C=C(Cl)C(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-chloro-6-nitronaphthalene-1,4-dione?
The InChIKey is QQUNXXHARCIGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClNO4/c11-8-4-9(13)7-3-5(12(15)16)1-2-6(7)10(8)14/h1-4H.
What are the key properties of 2-chloro-6-nitronaphthalene-1,4-dione?
2-chloro-6-nitronaphthalene-1,4-dione has a molecular weight of 237.60 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitronaphthalene-1,4-dione is sourced from PubChem (CID 151632468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).