3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one

C11H11NO4 — CID 11138668

IUPAC3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO4/c1-7(8(2)13)11(14)9-3-5-10(6-4-9)12(15)16/h3-6,11,14H,1H2,2H3
InChIKeyMGLTVXYJTUVPPH-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.77
Rot. Bonds4

About 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one

3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one (PubChem CID 11138668) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
PubChem CID11138668
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO4/c1-7(8(2)13)11(14)9-3-5-10(6-4-9)12(15)16/h3-6,11,14H,1H2,2H3
InChIKeyMGLTVXYJTUVPPH-UHFFFAOYSA-N
XLogP1.77
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
CID 11209678
phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 102523169
bis(4-nitrophenyl)methanol
CID 12768612
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 162683126
3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one
CID 23642443
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
3-(4-nitrophenyl)pent-4-en-2-one
CID 70533360
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528
(E)-1-(4-chlorophenyl)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ol
CID 46868797

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one?
The IUPAC name of 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one (CID 11138668) is 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one is C=C(C(C)=O)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one?
The InChIKey is MGLTVXYJTUVPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-7(8(2)13)11(14)9-3-5-10(6-4-9)12(15)16/h3-6,11,14H,1H2,2H3.
What are the key properties of 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one?
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one has a molecular weight of 221.21 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one is sourced from PubChem (CID 11138668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).