1-(2-nitrophenyl)pentane-1,4-dione

C11H11NO4 — CID 43608280

IUPAC1-(2-nitrophenyl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-8(13)6-7-11(14)9-4-2-3-5-10(9)12(15)16/h2-5H,6-7H2,1H3
InChIKeyFLGRLGDPPUIBJO-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.15
Rot. Bonds5

About 1-(2-nitrophenyl)pentane-1,4-dione

1-(2-nitrophenyl)pentane-1,4-dione (PubChem CID 43608280) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 1-(2-nitrophenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(2-nitrophenyl)pentane-1,4-dione
PubChem CID43608280
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name1-(2-nitrophenyl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-8(13)6-7-11(14)9-4-2-3-5-10(9)12(15)16/h2-5H,6-7H2,1H3
InChIKeyFLGRLGDPPUIBJO-UHFFFAOYSA-N
XLogP2.15
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
CID 119085797
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
CID 66840017
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate
CID 135078857
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)pentane-1,4-dione?
The IUPAC name of 1-(2-nitrophenyl)pentane-1,4-dione (CID 43608280) is 1-(2-nitrophenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(2-nitrophenyl)pentane-1,4-dione?
The canonical SMILES for 1-(2-nitrophenyl)pentane-1,4-dione is CC(=O)CCC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)pentane-1,4-dione?
The InChIKey is FLGRLGDPPUIBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(13)6-7-11(14)9-4-2-3-5-10(9)12(15)16/h2-5H,6-7H2,1H3.
What are the key properties of 1-(2-nitrophenyl)pentane-1,4-dione?
1-(2-nitrophenyl)pentane-1,4-dione has a molecular weight of 221.21 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)pentane-1,4-dione is sourced from PubChem (CID 43608280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).