4-(2,4-dinitrophenyl)butan-2-one

C10H10N2O5 — CID 66223072

IUPAC4-(2,4-dinitrophenyl)butan-2-one
SMILESCC(=O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-7(13)2-3-8-4-5-9(11(14)15)6-10(8)12(16)17/h4-6H,2-3H2,1H3
InChIKeyQEVNWTSCJWVGHO-UHFFFAOYSA-N
MW238.20 g/mol
LogP2.02
Rot. Bonds5

About 4-(2,4-dinitrophenyl)butan-2-one

4-(2,4-dinitrophenyl)butan-2-one (PubChem CID 66223072) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)butan-2-one.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)butan-2-one
PubChem CID66223072
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name4-(2,4-dinitrophenyl)butan-2-one
SMILESCC(=O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-7(13)2-3-8-4-5-9(11(14)15)6-10(8)12(16)17/h4-6H,2-3H2,1H3
InChIKeyQEVNWTSCJWVGHO-UHFFFAOYSA-N
XLogP2.02
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.02
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-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)butan-2-one?
The IUPAC name of 4-(2,4-dinitrophenyl)butan-2-one (CID 66223072) is 4-(2,4-dinitrophenyl)butan-2-one.
What is the SMILES notation for 4-(2,4-dinitrophenyl)butan-2-one?
The canonical SMILES for 4-(2,4-dinitrophenyl)butan-2-one is CC(=O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dinitrophenyl)butan-2-one?
The InChIKey is QEVNWTSCJWVGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-7(13)2-3-8-4-5-9(11(14)15)6-10(8)12(16)17/h4-6H,2-3H2,1H3.
What are the key properties of 4-(2,4-dinitrophenyl)butan-2-one?
4-(2,4-dinitrophenyl)butan-2-one has a molecular weight of 238.20 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)butan-2-one is sourced from PubChem (CID 66223072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).