methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate

C10H13NO4 — CID 156741249

IUPACmethyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate
SMILESC=C/C(=C(\C(=C)CC)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H13NO4/c1-5-7(3)9(10(12)15-4)8(6-2)11(13)14/h6H,2-3,5H2,1,4H3/b9-8-
InChIKeyYKPPLQLDNLQJPL-HJWRWDBZSA-N
MW211.22 g/mol
LogP1.84
Rot. Bonds5

About methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate

methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate (PubChem CID 156741249) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate
PubChem CID156741249
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate
SMILESC=C/C(=C(\C(=C)CC)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H13NO4/c1-5-7(3)9(10(12)15-4)8(6-2)11(13)14/h6H,2-3,5H2,1,4H3/b9-8-
InChIKeyYKPPLQLDNLQJPL-HJWRWDBZSA-N
XLogP1.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.84
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 143293851
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methyl (4Z)-4-[(Z)-but-2-enylidene]-3-methylidene-2-nitrocyclohexa-1,5-diene-1-carboxylate
CID 118081916
Methyl 7-(cyanomethyl)-3-methyl-6-nitrocyclohepta-1,4,6-triene-1-carboxylate
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methyl (E)-5-nitro-4-[(Z)-prop-1-enyl]hept-4-enoate
CID 137504579
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate
CID 143208373
Methyl 1-nitro-6,7-dihydronaphthalene-2-carboxylate
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ethyl (Z,2Z)-3-ethyl-2-(1-nitroethylidene)pent-3-enoate
CID 144415631
Methyl 6-(2-bromoethyl)-2-nitrocyclohexa-1,5-diene-1-carboxylate
CID 146475955
methyl (2E,3Z)-2-ethylidene-5-nitrohexa-3,5-dienoate
CID 156272280
Methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163429641

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate?
The IUPAC name of methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate (CID 156741249) is methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate?
The canonical SMILES for methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate is C=C/C(=C(\C(=C)CC)C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate?
The InChIKey is YKPPLQLDNLQJPL-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-7(3)9(10(12)15-4)8(6-2)11(13)14/h6H,2-3,5H2,1,4H3/b9-8-.
What are the key properties of methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate?
methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate has a molecular weight of 211.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate is sourced from PubChem (CID 156741249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).