(3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid

C9H9NO6 — CID 142216775

IUPAC(3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid
SMILESC=C(/C=C(\C(=C)C(=O)OC)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9NO6/c1-5(8(11)12)4-7(10(14)15)6(2)9(13)16-3/h4H,1-2H2,3H3,(H,11,12)/b7-4+
InChIKeyIXCZVWPOZBATJT-QPJJXVBHSA-N
MW227.17 g/mol
LogP0.52
Rot. Bonds5

About (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid

(3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid (PubChem CID 142216775) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid
PubChem CID142216775
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name(3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid
SMILESC=C(/C=C(\C(=C)C(=O)OC)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9NO6/c1-5(8(11)12)4-7(10(14)15)6(2)9(13)16-3/h4H,1-2H2,3H3,(H,11,12)/b7-4+
InChIKeyIXCZVWPOZBATJT-QPJJXVBHSA-N
XLogP0.52
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
5-Fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
CID 89339850
(3Z,5Z)-6-fluoro-3-methyl-2-methylidene-5-nitrohexa-3,5-dienoic acid
CID 164057494
(E,2E)-2-ethylidene-3-nitropent-3-enoic acid
CID 88588426
(E)-2-[(E)-1-nitroprop-1-enyl]pent-2-enedioic acid
CID 122522005
methyl (3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoate
CID 126595759
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
ethane;(3Z)-2-methylidene-5-nitrohexa-3,5-dienoic acid
CID 141939003
(2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid
CID 142210865
ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate
CID 142805893
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071
Ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 143005047

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid?
The IUPAC name of (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid (CID 142216775) is (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid?
The canonical SMILES for (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid is C=C(/C=C(\C(=C)C(=O)OC)[N+](=O)[O-])C(=O)O.
What is the InChIKey of (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid?
The InChIKey is IXCZVWPOZBATJT-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H9NO6/c1-5(8(11)12)4-7(10(14)15)6(2)9(13)16-3/h4H,1-2H2,3H3,(H,11,12)/b7-4+.
What are the key properties of (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid?
(3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid has a molecular weight of 227.17 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid is sourced from PubChem (CID 142216775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).