ethyl 2-nitropent-2-enoate

C7H11NO4 — CID 159721678

IUPACethyl 2-nitropent-2-enoate
SMILESCCC=C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-3-5-6(8(10)11)7(9)12-4-2/h5H,3-4H2,1-2H3
InChIKeyNACRRSJJUITIRH-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.12
Rot. Bonds4

About ethyl 2-nitropent-2-enoate

ethyl 2-nitropent-2-enoate (PubChem CID 159721678) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl 2-nitropent-2-enoate.

Molecular Properties

Compound Nameethyl 2-nitropent-2-enoate
PubChem CID159721678
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl 2-nitropent-2-enoate
SMILESCCC=C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-3-5-6(8(10)11)7(9)12-4-2/h5H,3-4H2,1-2H3
InChIKeyNACRRSJJUITIRH-UHFFFAOYSA-N
XLogP1.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.12
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
Ethyl alpha-nitro-beta-trifluoromethyl acrylate
CID 133064040
Ethyl 4,4,4-trifluoro-2-nitrobut-2-enoate
CID 133064387
methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
ethyl (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
Methyl alpha-nitrocrotonate
CID 12572507
Methyl 4-methyl-2-nitro-2-pentenoate
CID 85157100
ethyl (Z)-4,4-difluoro-2-nitrobut-2-enoate
CID 88562327
methyl (Z)-4-methyl-2-nitropent-2-enoate
CID 12119933
ethyl (E)-3-nitropent-2-enoate
CID 12436524
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
Methyl a-nitrocrotonate
CID 23262612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitropent-2-enoate?
The IUPAC name of ethyl 2-nitropent-2-enoate (CID 159721678) is ethyl 2-nitropent-2-enoate.
What is the SMILES notation for ethyl 2-nitropent-2-enoate?
The canonical SMILES for ethyl 2-nitropent-2-enoate is CCC=C(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitropent-2-enoate?
The InChIKey is NACRRSJJUITIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-5-6(8(10)11)7(9)12-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-nitropent-2-enoate?
ethyl 2-nitropent-2-enoate has a molecular weight of 173.17 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitropent-2-enoate is sourced from PubChem (CID 159721678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).