(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione

C17H13NO4 — CID 6477117

IUPAC(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
SMILESCC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C17H13NO4/c1-12(19)15(17(20)13-7-3-2-4-8-13)11-14-9-5-6-10-16(14)18(21)22/h2-11H,1H3/b15-11+
InChIKeyUTLHKZOSHQWGIY-RVDMUPIBSA-N
MW295.29 g/mol
LogP3.45
Rot. Bonds5

About (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione

(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione (PubChem CID 6477117) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
PubChem CID6477117
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
SMILESCC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C17H13NO4/c1-12(19)15(17(20)13-7-3-2-4-8-13)11-14-9-5-6-10-16(14)18(21)22/h2-11H,1H3/b15-11+
InChIKeyUTLHKZOSHQWGIY-RVDMUPIBSA-N
XLogP3.45
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.45
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

3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
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
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione?
The IUPAC name of (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione (CID 6477117) is (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione?
The canonical SMILES for (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione is CC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione?
The InChIKey is UTLHKZOSHQWGIY-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H13NO4/c1-12(19)15(17(20)13-7-3-2-4-8-13)11-14-9-5-6-10-16(14)18(21)22/h2-11H,1H3/b15-11+.
What are the key properties of (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione?
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione has a molecular weight of 295.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 6477117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).