1-(4-methyl-3-nitrophenyl)butane-1,3-dione

C11H11NO4 — CID 43114764

IUPAC1-(4-methyl-3-nitrophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-7-3-4-9(6-10(7)12(15)16)11(14)5-8(2)13/h3-4,6H,5H2,1-2H3
InChIKeyBXJYHSWABVFMGM-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.07
Rot. Bonds4

About 1-(4-methyl-3-nitrophenyl)butane-1,3-dione

1-(4-methyl-3-nitrophenyl)butane-1,3-dione (PubChem CID 43114764) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)butane-1,3-dione
PubChem CID43114764
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name1-(4-methyl-3-nitrophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-7-3-4-9(6-10(7)12(15)16)11(14)5-8(2)13/h3-4,6H,5H2,1-2H3
InChIKeyBXJYHSWABVFMGM-UHFFFAOYSA-N
XLogP2.07
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
CID 43595120
5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione
CID 43321492
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
CID 113274084
2-azido-1-(4-methyl-3-nitrophenyl)ethanone
CID 98883094

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)butane-1,3-dione?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)butane-1,3-dione (CID 43114764) is 1-(4-methyl-3-nitrophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)butane-1,3-dione?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)butane-1,3-dione is CC(=O)CC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)butane-1,3-dione?
The InChIKey is BXJYHSWABVFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-7-3-4-9(6-10(7)12(15)16)11(14)5-8(2)13/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)butane-1,3-dione?
1-(4-methyl-3-nitrophenyl)butane-1,3-dione has a molecular weight of 221.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)butane-1,3-dione is sourced from PubChem (CID 43114764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).