ethyl 3-methyl-2-nitropent-4-enoate

C8H13NO4 — CID 533664

IUPACethyl 3-methyl-2-nitropent-4-enoate
SMILESC=CC(C)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-4-6(3)7(9(11)12)8(10)13-5-2/h4,6-7H,1,5H2,2-3H3
InChIKeyPHAGKUGETXWJBG-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.02
Rot. Bonds5

About ethyl 3-methyl-2-nitropent-4-enoate

ethyl 3-methyl-2-nitropent-4-enoate (PubChem CID 533664) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 3-methyl-2-nitropent-4-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-nitropent-4-enoate
PubChem CID533664
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 3-methyl-2-nitropent-4-enoate
SMILESC=CC(C)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-4-6(3)7(9(11)12)8(10)13-5-2/h4,6-7H,1,5H2,2-3H3
InChIKeyPHAGKUGETXWJBG-UHFFFAOYSA-N
XLogP1.02
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-Pentenoic acid, 2-nitro-, ethyl ester
CID 11019339
Methyl 2-nitropent-4-enoate
CID 13331828
Acetic acid, 2-(2-buten-1-yl)-2-nitro-, ethyl ester
CID 5466560
Ethyl 2-nitro-2-prop-2-enylpent-4-enoate
CID 10899955
ethyl (E)-2-nitrooct-4-enoate
CID 135057063
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
ethyl (E)-5-ethoxy-2-nitropent-4-enoate
CID 13218044
Ethyl 2-nitrohex-4-enoate
CID 533717
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
ethyl (2S)-2-(dihydroxyamino)pent-4-enoate
CID 87282808
methyl (2S)-2-nitropent-4-enoate
CID 88878128
Ethyl 2-nitrohex-5-enoate
CID 121272551

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-nitropent-4-enoate?
The IUPAC name of ethyl 3-methyl-2-nitropent-4-enoate (CID 533664) is ethyl 3-methyl-2-nitropent-4-enoate.
What is the SMILES notation for ethyl 3-methyl-2-nitropent-4-enoate?
The canonical SMILES for ethyl 3-methyl-2-nitropent-4-enoate is C=CC(C)C(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 3-methyl-2-nitropent-4-enoate?
The InChIKey is PHAGKUGETXWJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-6(3)7(9(11)12)8(10)13-5-2/h4,6-7H,1,5H2,2-3H3.
What are the key properties of ethyl 3-methyl-2-nitropent-4-enoate?
ethyl 3-methyl-2-nitropent-4-enoate has a molecular weight of 187.19 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-nitropent-4-enoate is sourced from PubChem (CID 533664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).