1-(2,4-dinitronaphthalen-1-yl)propan-2-one

C13H10N2O5 — CID 15546460

IUPAC1-(2,4-dinitronaphthalen-1-yl)propan-2-one
SMILESCC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H10N2O5/c1-8(16)6-11-9-4-2-3-5-10(9)12(14(17)18)7-13(11)15(19)20/h2-5,7H,6H2,1H3
InChIKeyKCNFPLFQJJCWCP-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.79
Rot. Bonds4

About 1-(2,4-dinitronaphthalen-1-yl)propan-2-one

1-(2,4-dinitronaphthalen-1-yl)propan-2-one (PubChem CID 15546460) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 1-(2,4-dinitronaphthalen-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,4-dinitronaphthalen-1-yl)propan-2-one
PubChem CID15546460
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name1-(2,4-dinitronaphthalen-1-yl)propan-2-one
SMILESCC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H10N2O5/c1-8(16)6-11-9-4-2-3-5-10(9)12(14(17)18)7-13(11)15(19)20/h2-5,7H,6H2,1H3
InChIKeyKCNFPLFQJJCWCP-UHFFFAOYSA-N
XLogP2.79
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
CID 121011643
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
2,4-dinitronaphthalene-1-thiol
CID 163754778
N,N-dimethyl-2,4-dinitronaphthalen-1-amine
CID 71346683
2-(2,4-dinitronaphthalen-1-yl)propanedioic acid
CID 18761404
4-nitronaphthalene-1,2-diol
CID 54339442
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide
CID 161022355
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
chrysene;6-nitrochrysene
CID 161186476
N,N-dimethyl-2-(4-nitronaphthalen-1-yl)acetamide
CID 130276401
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitronaphthalen-1-yl)propan-2-one?
The IUPAC name of 1-(2,4-dinitronaphthalen-1-yl)propan-2-one (CID 15546460) is 1-(2,4-dinitronaphthalen-1-yl)propan-2-one.
What is the SMILES notation for 1-(2,4-dinitronaphthalen-1-yl)propan-2-one?
The canonical SMILES for 1-(2,4-dinitronaphthalen-1-yl)propan-2-one is CC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 1-(2,4-dinitronaphthalen-1-yl)propan-2-one?
The InChIKey is KCNFPLFQJJCWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-8(16)6-11-9-4-2-3-5-10(9)12(14(17)18)7-13(11)15(19)20/h2-5,7H,6H2,1H3.
What are the key properties of 1-(2,4-dinitronaphthalen-1-yl)propan-2-one?
1-(2,4-dinitronaphthalen-1-yl)propan-2-one has a molecular weight of 274.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitronaphthalen-1-yl)propan-2-one is sourced from PubChem (CID 15546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).