3-[(2-nitrophenyl)methylidene]pentane-2,4-dione

C12H11NO4 — CID 5077888

IUPAC3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C12H11NO4/c1-8(14)11(9(2)15)7-10-5-3-4-6-12(10)13(16)17/h3-7H,1-2H3
InChIKeyAMQHJMLYYMZWGV-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.16
Rot. Bonds4

About 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione

3-[(2-nitrophenyl)methylidene]pentane-2,4-dione (PubChem CID 5077888) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
PubChem CID5077888
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C12H11NO4/c1-8(14)11(9(2)15)7-10-5-3-4-6-12(10)13(16)17/h3-7H,1-2H3
InChIKeyAMQHJMLYYMZWGV-UHFFFAOYSA-N
XLogP2.16
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione (CID 5077888) is 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione is CC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(C)=O.
What is the InChIKey of 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione?
The InChIKey is AMQHJMLYYMZWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8(14)11(9(2)15)7-10-5-3-4-6-12(10)13(16)17/h3-7H,1-2H3.
What are the key properties of 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione?
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione has a molecular weight of 233.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 5077888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).