(2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid

C8H9NO4 — CID 142210865

IUPAC(2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid
SMILESC=C(C)/C(=C\C(=C)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H9NO4/c1-5(2)7(8(10)11)4-6(3)9(12)13/h4H,1,3H2,2H3,(H,10,11)/b7-4+
InChIKeyXWPFLBQJHFACNS-QPJJXVBHSA-N
MW183.16 g/mol
LogP1.36
Rot. Bonds4

About (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid

(2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid (PubChem CID 142210865) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid
PubChem CID142210865
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid
SMILESC=C(C)/C(=C\C(=C)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H9NO4/c1-5(2)7(8(10)11)4-6(3)9(12)13/h4H,1,3H2,2H3,(H,10,11)/b7-4+
InChIKeyXWPFLBQJHFACNS-QPJJXVBHSA-N
XLogP1.36
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid?
The IUPAC name of (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid (CID 142210865) is (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid?
The canonical SMILES for (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid is C=C(C)/C(=C\C(=C)[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid?
The InChIKey is XWPFLBQJHFACNS-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5(2)7(8(10)11)4-6(3)9(12)13/h4H,1,3H2,2H3,(H,10,11)/b7-4+.
What are the key properties of (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid?
(2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid has a molecular weight of 183.16 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid is sourced from PubChem (CID 142210865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).