ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate

C15H19NO4 — CID 11482800

IUPACethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
SMILESCCCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C15H19NO4/c1-3-5-6-13(15(17)20-4-2)11-12-7-9-14(10-8-12)16(18)19/h7-11H,3-6H2,1-2H3/b13-11+
InChIKeyKIHWCMIBNPTOFD-ACCUITESSA-N
MW277.32 g/mol
LogP3.73
Rot. Bonds7

About ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate

ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate (PubChem CID 11482800) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
PubChem CID11482800
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
SMILESCCCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C15H19NO4/c1-3-5-6-13(15(17)20-4-2)11-12-7-9-14(10-8-12)16(18)19/h7-11H,3-6H2,1-2H3/b13-11+
InChIKeyKIHWCMIBNPTOFD-ACCUITESSA-N
XLogP3.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
CID 74426794
ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
CID 56955228
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
ethyl 2-benzylidenedecanoate
CID 70212022
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
CID 46176846

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate?
The IUPAC name of ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate (CID 11482800) is ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate.
What is the SMILES notation for ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate?
The canonical SMILES for ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate is CCCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate?
The InChIKey is KIHWCMIBNPTOFD-ACCUITESSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-5-6-13(15(17)20-4-2)11-12-7-9-14(10-8-12)16(18)19/h7-11H,3-6H2,1-2H3/b13-11+.
What are the key properties of ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate?
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate has a molecular weight of 277.32 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate is sourced from PubChem (CID 11482800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).