4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate

C15H16NO6- — CID 57362820

IUPAC4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate
SMILESCOC(C(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)[O-])C(C)C
InChIInChI=1S/C15H17NO6/c1-9(2)14(22-3)13(17)12(15(18)19)8-10-5-4-6-11(7-10)16(20)21/h4-9,14H,1-3H3,(H,18,19)/p-1
InChIKeyKLXOMQIMSXHBHT-UHFFFAOYSA-M
MW306.29 g/mol
LogP0.97
Rot. Bonds7

About 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate

4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate (PubChem CID 57362820) has the molecular formula C15H16NO6- and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate.

Molecular Properties

Compound Name4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate
PubChem CID57362820
Molecular FormulaC15H16NO6-
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate
SMILESCOC(C(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)[O-])C(C)C
InChIInChI=1S/C15H17NO6/c1-9(2)14(22-3)13(17)12(15(18)19)8-10-5-4-6-11(7-10)16(20)21/h4-9,14H,1-3H3,(H,18,19)/p-1
InChIKeyKLXOMQIMSXHBHT-UHFFFAOYSA-M
XLogP0.97
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
CID 67915467
N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine
CID 79339304
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate?
The IUPAC name of 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate (CID 57362820) is 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate.
What is the SMILES notation for 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate?
The canonical SMILES for 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate is COC(C(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)[O-])C(C)C.
What is the InChIKey of 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate?
The InChIKey is KLXOMQIMSXHBHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17NO6/c1-9(2)14(22-3)13(17)12(15(18)19)8-10-5-4-6-11(7-10)16(20)21/h4-9,14H,1-3H3,(H,18,19)/p-1.
What are the key properties of 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate?
4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate has a molecular weight of 306.29 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate is sourced from PubChem (CID 57362820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).