(Z)-4-nitro-6-oxohept-2-enenitrile

C7H8N2O3 — CID 118889155

IUPAC(Z)-4-nitro-6-oxohept-2-enenitrile
SMILESCC(=O)CC(/C=C\C#N)[N+](=O)[O-]
InChIInChI=1S/C7H8N2O3/c1-6(10)5-7(9(11)12)3-2-4-8/h2-3,7H,5H2,1H3/b3-2-
InChIKeyZUCGGRQJFZUUID-IHWYPQMZSA-N
MW168.15 g/mol
LogP0.69
Rot. Bonds4

About (Z)-4-nitro-6-oxohept-2-enenitrile

(Z)-4-nitro-6-oxohept-2-enenitrile (PubChem CID 118889155) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is (Z)-4-nitro-6-oxohept-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-nitro-6-oxohept-2-enenitrile
PubChem CID118889155
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name(Z)-4-nitro-6-oxohept-2-enenitrile
SMILESCC(=O)CC(/C=C\C#N)[N+](=O)[O-]
InChIInChI=1S/C7H8N2O3/c1-6(10)5-7(9(11)12)3-2-4-8/h2-3,7H,5H2,1H3/b3-2-
InChIKeyZUCGGRQJFZUUID-IHWYPQMZSA-N
XLogP0.69
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-nitro-6-oxohept-2-enenitrile?
The IUPAC name of (Z)-4-nitro-6-oxohept-2-enenitrile (CID 118889155) is (Z)-4-nitro-6-oxohept-2-enenitrile.
What is the SMILES notation for (Z)-4-nitro-6-oxohept-2-enenitrile?
The canonical SMILES for (Z)-4-nitro-6-oxohept-2-enenitrile is CC(=O)CC(/C=C\C#N)[N+](=O)[O-].
What is the InChIKey of (Z)-4-nitro-6-oxohept-2-enenitrile?
The InChIKey is ZUCGGRQJFZUUID-IHWYPQMZSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-6(10)5-7(9(11)12)3-2-4-8/h2-3,7H,5H2,1H3/b3-2-.
What are the key properties of (Z)-4-nitro-6-oxohept-2-enenitrile?
(Z)-4-nitro-6-oxohept-2-enenitrile has a molecular weight of 168.15 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-nitro-6-oxohept-2-enenitrile is sourced from PubChem (CID 118889155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).