2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione

C16H8ClNO5 — CID 2817760

IUPAC2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Oc2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C16H8ClNO5/c17-13-14(19)9-5-1-2-6-10(9)15(20)16(13)23-12-8-4-3-7-11(12)18(21)22/h1-8H
InChIKeyQQNBWLIUACEUFF-UHFFFAOYSA-N
MW329.69 g/mol
LogP3.50
Rot. Bonds3

About 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione

2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione (PubChem CID 2817760) has the molecular formula C16H8ClNO5 and a molecular weight of 329.69 g/mol. Its IUPAC name is 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione
PubChem CID2817760
Molecular FormulaC16H8ClNO5
Molecular Weight329.69 g/mol
Exact Mass329.01
IUPAC Name2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Oc2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C16H8ClNO5/c17-13-14(19)9-5-1-2-6-10(9)15(20)16(13)23-12-8-4-3-7-11(12)18(21)22/h1-8H
InChIKeyQQNBWLIUACEUFF-UHFFFAOYSA-N
XLogP3.50
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.69
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-(2-chlorophenoxy)naphthalene-1,4-dione
CID 2818248
2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione
CID 2817761
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1,3,5-trichloro-2-(2-nitrophenoxy)benzene
CID 2306205
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
1-[2-(difluoromethoxy)phenoxy]-2-nitrobenzene
CID 131855225
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
ethane;1-methyl-2-(2-nitrophenoxy)benzene
CID 90780994
CID 174580034
CID 174580034
4-chloro-3-nitronaphthalene-1,2-dione
CID 14856673
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
3-nitro-2-[2-[2-(3-nitro-2-pyridinyl)phenoxy]phenyl]pyridine
CID 175178315

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione (CID 2817760) is 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione is O=C1C(Cl)=C(Oc2ccccc2[N+](=O)[O-])C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione?
The InChIKey is QQNBWLIUACEUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClNO5/c17-13-14(19)9-5-1-2-6-10(9)15(20)16(13)23-12-8-4-3-7-11(12)18(21)22/h1-8H.
What are the key properties of 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione?
2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione has a molecular weight of 329.69 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione is sourced from PubChem (CID 2817760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).