ethyl (Z)-3-nitrohept-2-enoate

C9H15NO4 — CID 134893615

IUPACethyl (Z)-3-nitrohept-2-enoate
SMILESCCCC/C(=C/C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-3-5-6-8(10(12)13)7-9(11)14-4-2/h7H,3-6H2,1-2H3/b8-7-
InChIKeySDIFYLJBZIBMLP-FPLPWBNLSA-N
MW201.22 g/mol
LogP1.90
Rot. Bonds6

About ethyl (Z)-3-nitrohept-2-enoate

ethyl (Z)-3-nitrohept-2-enoate (PubChem CID 134893615) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl (Z)-3-nitrohept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-nitrohept-2-enoate
PubChem CID134893615
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl (Z)-3-nitrohept-2-enoate
SMILESCCCC/C(=C/C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-3-5-6-8(10(12)13)7-9(11)14-4-2/h7H,3-6H2,1-2H3/b8-7-
InChIKeySDIFYLJBZIBMLP-FPLPWBNLSA-N
XLogP1.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.90
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 (Z)-3-nitropent-2-enoate
CID 11521161
methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
ethyl (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
ethyl (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-3-nitrooct-2-enoate
CID 11435857
ethyl (E)-3-nitropent-2-enoate
CID 12436524
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
methyl (2E)-8-nitronona-2,8-dienoate
CID 10656215
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077
methyl (2E)-7-nitroocta-2,7-dienoate
CID 10774368
ethyl (Z)-3-nitrooct-2-enoate
CID 11160219
ethyl (E)-4-methyl-3-nitropent-2-enoate
CID 12436528

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-nitrohept-2-enoate?
The IUPAC name of ethyl (Z)-3-nitrohept-2-enoate (CID 134893615) is ethyl (Z)-3-nitrohept-2-enoate.
What is the SMILES notation for ethyl (Z)-3-nitrohept-2-enoate?
The canonical SMILES for ethyl (Z)-3-nitrohept-2-enoate is CCCC/C(=C/C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-nitrohept-2-enoate?
The InChIKey is SDIFYLJBZIBMLP-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-5-6-8(10(12)13)7-9(11)14-4-2/h7H,3-6H2,1-2H3/b8-7-.
What are the key properties of ethyl (Z)-3-nitrohept-2-enoate?
ethyl (Z)-3-nitrohept-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-nitrohept-2-enoate is sourced from PubChem (CID 134893615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).