(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one

C12H13NO3 — CID 125484709

IUPAC(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
SMILESC=C(C)[C@@H](C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO3/c1-8(2)9(3)12(14)10-4-6-11(7-5-10)13(15)16/h4-7,9H,1H2,2-3H3/t9-/m1/s1
InChIKeyGWZFEOKMZREUCG-SECBINFHSA-N
MW219.24 g/mol
LogP2.99
Rot. Bonds4

About (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one

(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one (PubChem CID 125484709) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one.

Molecular Properties

Compound Name(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
PubChem CID125484709
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
SMILESC=C(C)[C@@H](C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO3/c1-8(2)9(3)12(14)10-4-6-11(7-5-10)13(15)16/h4-7,9H,1H2,2-3H3/t9-/m1/s1
InChIKeyGWZFEOKMZREUCG-SECBINFHSA-N
XLogP2.99
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
CID 118967919
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
3-oxobutan-2-yl 4-nitrobenzenecarbodithioate
CID 10355735
4-nitrobenzoate;vanadium
CID 172712620
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
1-(4-nitrophenyl)ethenethiol
CID 175251308
1-(1-fluoroethenyl)-4-nitrobenzene
CID 11205987
1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one
CID 140980833
2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid
CID 137370463
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one?
The IUPAC name of (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one (CID 125484709) is (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one.
What is the SMILES notation for (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one?
The canonical SMILES for (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one is C=C(C)[C@@H](C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one?
The InChIKey is GWZFEOKMZREUCG-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)9(3)12(14)10-4-6-11(7-5-10)13(15)16/h4-7,9H,1H2,2-3H3/t9-/m1/s1.
What are the key properties of (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one?
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one has a molecular weight of 219.24 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one is sourced from PubChem (CID 125484709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).