methyl (2S)-2-nitropent-4-enoate

C6H9NO4 — CID 88878128

IUPACmethyl (2S)-2-nitropent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-3-4-5(7(9)10)6(8)11-2/h3,5H,1,4H2,2H3/t5-/m0/s1
InChIKeyMCFCXZGVDOZACP-YFKPBYRVSA-N
MW159.14 g/mol
LogP0.38
Rot. Bonds4

About methyl (2S)-2-nitropent-4-enoate

methyl (2S)-2-nitropent-4-enoate (PubChem CID 88878128) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is methyl (2S)-2-nitropent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-nitropent-4-enoate
PubChem CID88878128
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namemethyl (2S)-2-nitropent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-3-4-5(7(9)10)6(8)11-2/h3,5H,1,4H2,2H3/t5-/m0/s1
InChIKeyMCFCXZGVDOZACP-YFKPBYRVSA-N
XLogP0.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.38
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

methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293
methyl 2-aminopent-4-enoate
CID 10877146
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
dimethyl 2-nitrohexadecanedioate
CID 146193029
methyl 6-bromo-2-nitro-5-oxohexanoate
CID 83488869
methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate
CID 15126521
(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid
CID 11031649
dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate
CID 10989073
2-[(1-amino-2-methyl-3-nitro-1-oxohex-5-en-2-yl)diazenyl]-2-methyl-3-nitrohex-5-enamide
CID 151854561

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-nitropent-4-enoate?
The IUPAC name of methyl (2S)-2-nitropent-4-enoate (CID 88878128) is methyl (2S)-2-nitropent-4-enoate.
What is the SMILES notation for methyl (2S)-2-nitropent-4-enoate?
The canonical SMILES for methyl (2S)-2-nitropent-4-enoate is C=CC[C@@H](C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-nitropent-4-enoate?
The InChIKey is MCFCXZGVDOZACP-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO4/c1-3-4-5(7(9)10)6(8)11-2/h3,5H,1,4H2,2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-nitropent-4-enoate?
methyl (2S)-2-nitropent-4-enoate has a molecular weight of 159.14 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-nitropent-4-enoate is sourced from PubChem (CID 88878128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).