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

C8H13NO4 — CID 13331830

IUPACethyl 4-methyl-2-nitropent-4-enoate
SMILESC=C(C)CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-4-13-8(10)7(9(11)12)5-6(2)3/h7H,2,4-5H2,1,3H3
InChIKeyPBXMFNFGRIPESE-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.16
Rot. Bonds5

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

ethyl 4-methyl-2-nitropent-4-enoate (PubChem CID 13331830) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 4-methyl-2-nitropent-4-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-nitropent-4-enoate
PubChem CID13331830
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 4-methyl-2-nitropent-4-enoate
SMILESC=C(C)CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-4-13-8(10)7(9(11)12)5-6(2)3/h7H,2,4-5H2,1,3H3
InChIKeyPBXMFNFGRIPESE-UHFFFAOYSA-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

ethyl (2R)-2-amino-4-methylpent-4-enoate
CID 14163093
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ethyl 2-(2-methylprop-2-enoylamino)propanoate
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ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
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ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
ethyl 2-(3-methylbut-3-enylamino)propanoate
CID 114472161
ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate
CID 53359295
diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810
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CID 15496761
ethene;ethyl 2-nitro-3-oxopropanoate;uranium(2+)
CID 163713563

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-nitropent-4-enoate?
The IUPAC name of ethyl 4-methyl-2-nitropent-4-enoate (CID 13331830) is ethyl 4-methyl-2-nitropent-4-enoate.
What is the SMILES notation for ethyl 4-methyl-2-nitropent-4-enoate?
The canonical SMILES for ethyl 4-methyl-2-nitropent-4-enoate is C=C(C)CC(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 4-methyl-2-nitropent-4-enoate?
The InChIKey is PBXMFNFGRIPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-13-8(10)7(9(11)12)5-6(2)3/h7H,2,4-5H2,1,3H3.
What are the key properties of ethyl 4-methyl-2-nitropent-4-enoate?
ethyl 4-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 4-methyl-2-nitropent-4-enoate is sourced from PubChem (CID 13331830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).