ethyl (2R)-2-methyl-2-nitropent-4-enoate

C8H13NO4 — CID 10702731

IUPACethyl (2R)-2-methyl-2-nitropent-4-enoate
SMILESC=CC[C@](C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-4-6-8(3,9(11)12)7(10)13-5-2/h4H,1,5-6H2,2-3H3/t8-/m1/s1
InChIKeyOPHMVTBFHDAISU-MRVPVSSYSA-N
MW187.19 g/mol
LogP1.16
Rot. Bonds5

About ethyl (2R)-2-methyl-2-nitropent-4-enoate

ethyl (2R)-2-methyl-2-nitropent-4-enoate (PubChem CID 10702731) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-2-nitropent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-2-nitropent-4-enoate
PubChem CID10702731
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl (2R)-2-methyl-2-nitropent-4-enoate
SMILESC=CC[C@](C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-4-6-8(3,9(11)12)7(10)13-5-2/h4H,1,5-6H2,2-3H3/t8-/m1/s1
InChIKeyOPHMVTBFHDAISU-MRVPVSSYSA-N
XLogP1.16
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 ≤ 51.16
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

Butyl 2,4-dimethyl-2-nitro-4-pentenoate
CID 14066597
4-Pentenoic acid, 2-nitro-, ethyl ester
CID 11019339
Ethyl 1-nitrocyclopent-3-ene-1-carboxylate
CID 24778114
(R)-tert-Butyl 2-methyl-2-nitropent-4-enoate
CID 10512855
Ethyl 2-nitro-2-prop-2-enylpent-4-enoate
CID 10899955
Ethyl 2-methyl-2-nitrobut-3-enoate
CID 13227484
Acetic acid, 2-(1-buten-3-yl)-2-nitro-, ethyl ester
CID 533664
ethyl (E)-5-ethoxy-2-nitropent-4-enoate
CID 13218044
Ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate
CID 154211399
Ethyl 2-nitro-2-prop-2-enylpenta-3,4-dienoate
CID 171479150
4-Pentenoic acid, 2-methyl-2-nitro-, 1,1-dimethylethyl ester, (S)-
CID 10846339
Ethyl 2,2-dinitropent-4-enoate
CID 71389813

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-2-nitropent-4-enoate?
The IUPAC name of ethyl (2R)-2-methyl-2-nitropent-4-enoate (CID 10702731) is ethyl (2R)-2-methyl-2-nitropent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-methyl-2-nitropent-4-enoate?
The canonical SMILES for ethyl (2R)-2-methyl-2-nitropent-4-enoate is C=CC[C@](C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-methyl-2-nitropent-4-enoate?
The InChIKey is OPHMVTBFHDAISU-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-6-8(3,9(11)12)7(10)13-5-2/h4H,1,5-6H2,2-3H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-2-nitropent-4-enoate?
ethyl (2R)-2-methyl-2-nitropent-4-enoate has a molecular weight of 187.19 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-2-nitropent-4-enoate is sourced from PubChem (CID 10702731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).