3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione

C14H15NO4 — CID 102590756

IUPAC3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(C(C)=O)(C(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO4/c1-4-9-14(10(2)16,11(3)17)12-5-7-13(8-6-12)15(18)19/h4-8H,1,9H2,2-3H3
InChIKeyBRQDKJCKJZLQHC-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.59
Rot. Bonds6

About 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione

3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione (PubChem CID 102590756) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione
PubChem CID102590756
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(C(C)=O)(C(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO4/c1-4-9-14(10(2)16,11(3)17)12-5-7-13(8-6-12)15(18)19/h4-8H,1,9H2,2-3H3
InChIKeyBRQDKJCKJZLQHC-UHFFFAOYSA-N
XLogP2.59
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
CID 117049299
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213
4-bromo-4-(4-nitrophenyl)pentan-2-one
CID 11000620
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264
3-(4-nitrophenyl)pent-4-en-2-one
CID 70533360

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione?
The IUPAC name of 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione (CID 102590756) is 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione.
What is the SMILES notation for 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione?
The canonical SMILES for 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione is C=CCC(C(C)=O)(C(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione?
The InChIKey is BRQDKJCKJZLQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-4-9-14(10(2)16,11(3)17)12-5-7-13(8-6-12)15(18)19/h4-8H,1,9H2,2-3H3.
What are the key properties of 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione?
3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione has a molecular weight of 261.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione is sourced from PubChem (CID 102590756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).