2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione

C25H15NO6 — CID 18785316

IUPAC2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
SMILESCc1ccc(C(=O)C2=C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H15NO6/c1-14-6-8-15(9-7-14)22(27)20-21(23(28)16-10-12-17(13-11-16)26(31)32)25(30)19-5-3-2-4-18(19)24(20)29/h2-13H,1H3
InChIKeyQGMLWOXMYRPCKA-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.34
Rot. Bonds5

About 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione

2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione (PubChem CID 18785316) has the molecular formula C25H15NO6 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
PubChem CID18785316
Molecular FormulaC25H15NO6
Molecular Weight425.40 g/mol
Exact Mass425.09
IUPAC Name2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
SMILESCc1ccc(C(=O)C2=C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H15NO6/c1-14-6-8-15(9-7-14)22(27)20-21(23(28)16-10-12-17(13-11-16)26(31)32)25(30)19-5-3-2-4-18(19)24(20)29/h2-13H,1H3
InChIKeyQGMLWOXMYRPCKA-UHFFFAOYSA-N
XLogP4.34
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate
CID 591456
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
N-[1-(1-hydroxy-3-oxoinden-2-yl)propylideneamino]-4-nitrobenzamide
CID 135516915
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione?
The IUPAC name of 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione (CID 18785316) is 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione is Cc1ccc(C(=O)C2=C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione?
The InChIKey is QGMLWOXMYRPCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO6/c1-14-6-8-15(9-7-14)22(27)20-21(23(28)16-10-12-17(13-11-16)26(31)32)25(30)19-5-3-2-4-18(19)24(20)29/h2-13H,1H3.
What are the key properties of 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione?
2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione has a molecular weight of 425.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione is sourced from PubChem (CID 18785316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).