(Z)-4-nitrohex-3-enoic acid

C6H9NO4 — CID 123431582

IUPAC(Z)-4-nitrohex-3-enoic acid
SMILESCC/C(=C/CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-2-5(7(10)11)3-4-6(8)9/h3H,2,4H2,1H3,(H,8,9)/b5-3-
InChIKeySYSWZXHXRZOFSZ-HYXAFXHYSA-N
MW159.14 g/mol
LogP1.03
Rot. Bonds4

About (Z)-4-nitrohex-3-enoic acid

(Z)-4-nitrohex-3-enoic acid (PubChem CID 123431582) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (Z)-4-nitrohex-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-nitrohex-3-enoic acid
PubChem CID123431582
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(Z)-4-nitrohex-3-enoic acid
SMILESCC/C(=C/CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-2-5(7(10)11)3-4-6(8)9/h3H,2,4H2,1H3,(H,8,9)/b5-3-
InChIKeySYSWZXHXRZOFSZ-HYXAFXHYSA-N
XLogP1.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-nitrohex-3-enoic acid?
The IUPAC name of (Z)-4-nitrohex-3-enoic acid (CID 123431582) is (Z)-4-nitrohex-3-enoic acid.
What is the SMILES notation for (Z)-4-nitrohex-3-enoic acid?
The canonical SMILES for (Z)-4-nitrohex-3-enoic acid is CC/C(=C/CC(=O)O)[N+](=O)[O-].
What is the InChIKey of (Z)-4-nitrohex-3-enoic acid?
The InChIKey is SYSWZXHXRZOFSZ-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-5(7(10)11)3-4-6(8)9/h3H,2,4H2,1H3,(H,8,9)/b5-3-.
What are the key properties of (Z)-4-nitrohex-3-enoic acid?
(Z)-4-nitrohex-3-enoic acid has a molecular weight of 159.14 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-nitrohex-3-enoic acid is sourced from PubChem (CID 123431582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).