nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

C20H27NO5 — CID 19844787

IUPACnonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCCCCCCCCCOC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C20H27NO5/c1-3-4-5-6-7-8-11-14-26-20(23)18(16(2)22)15-17-12-9-10-13-19(17)21(24)25/h9-10,12-13,15H,3-8,11,14H2,1-2H3/b18-15-
InChIKeyDDYRBXGPJFKSCB-SDXDJHTJSA-N
MW361.44 g/mol
LogP4.86
Rot. Bonds12

About nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 19844787) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namenonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID19844787
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namenonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCCCCCCCCCOC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C20H27NO5/c1-3-4-5-6-7-8-11-14-26-20(23)18(16(2)22)15-17-12-9-10-13-19(17)21(24)25/h9-10,12-13,15H,3-8,11,14H2,1-2H3/b18-15-
InChIKeyDDYRBXGPJFKSCB-SDXDJHTJSA-N
XLogP4.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954

Frequently Asked Questions

What is the IUPAC name of nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate (CID 19844787) is nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is CCCCCCCCCOC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(C)=O.
What is the InChIKey of nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is DDYRBXGPJFKSCB-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H27NO5/c1-3-4-5-6-7-8-11-14-26-20(23)18(16(2)22)15-17-12-9-10-13-19(17)21(24)25/h9-10,12-13,15H,3-8,11,14H2,1-2H3/b18-15-.
What are the key properties of nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 361.44 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 19844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).