3-Buten-2-one, 3-nitro-4-phenyl-, (E)-

C10H9NO3 — CID 2193822

IUPAC(Z)-3-nitro-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/C1=CC=CC=C1)/[N+](=O)[O-]
InChIInChI=1S/C10H9NO3/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKeyOYRPMZZLRMIPOM-YFHOEESVSA-N
MW191.18 g/mol
LogP2.10
Rot. Bonds2

About 3-Buten-2-one, 3-nitro-4-phenyl-, (E)-

3-Buten-2-one, 3-nitro-4-phenyl-, (E)- (PubChem CID 2193822) has the molecular formula C10H9NO3 and a molecular weight of 191.18 g/mol. Its IUPAC name is (Z)-3-nitro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name3-Buten-2-one, 3-nitro-4-phenyl-, (E)-
PubChem CID2193822
Molecular FormulaC10H9NO3
Molecular Weight191.18 g/mol
Exact Mass191.06
IUPAC Name(Z)-3-nitro-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/C1=CC=CC=C1)/[N+](=O)[O-]
InChIInChI=1S/C10H9NO3/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKeyOYRPMZZLRMIPOM-YFHOEESVSA-N
XLogP2.10
TPSA62.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity259

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-Phenyl-2-nitropropene
CID 1549520
1-(4-Methylphenyl)-2-nitropropene
CID 684271
[(1E)-2-Nitrobut-1-en-1-yl]benzene
CID 5355004
2-Nitro-1-phenylpropene
CID 12807
4-Methyl-beta-methyl-beta-nitrostyrene
CID 684272
(Z)-(2-Nitroprop-1-enyl)benzene
CID 699484
1-Methyl-4-(2-nitroprop-1-en-1-yl)benzene
CID 261482
Benzene, ((3E)-4-nitro-3-pentenyl)-
CID 6451259
(Z)-5-nitro-6-phenylhex-5-en-2-one
CID 70681990
[(Z)-2-nitrobut-1-enyl]benzene
CID 12328614
(3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one
CID 2185369
beta-Ethyl-beta-nitrostyrene
CID 229653

Frequently Asked Questions

What is the IUPAC name of 3-Buten-2-one, 3-nitro-4-phenyl-, (E)-?
The IUPAC name of 3-Buten-2-one, 3-nitro-4-phenyl-, (E)- (CID 2193822) is (Z)-3-nitro-4-phenylbut-3-en-2-one.
What is the SMILES notation for 3-Buten-2-one, 3-nitro-4-phenyl-, (E)-?
The canonical SMILES for 3-Buten-2-one, 3-nitro-4-phenyl-, (E)- is CC(=O)/C(=C/C1=CC=CC=C1)/[N+](=O)[O-].
What is the InChIKey of 3-Buten-2-one, 3-nitro-4-phenyl-, (E)-?
The InChIKey is OYRPMZZLRMIPOM-YFHOEESVSA-N. The full InChI is InChI=1S/C10H9NO3/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-.
What are the key properties of 3-Buten-2-one, 3-nitro-4-phenyl-, (E)-?
3-Buten-2-one, 3-nitro-4-phenyl-, (E)- has a molecular weight of 191.18 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Buten-2-one, 3-nitro-4-phenyl-, (E)- is sourced from PubChem (CID 2193822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).