(2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene

C6H8ClNO2 — CID 58577289

IUPAC(2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene
SMILESC/C=C\C(=C(/C)Cl)[N+](=O)[O-]
InChIInChI=1S/C6H8ClNO2/c1-3-4-6(5(2)7)8(9)10/h3-4H,1-2H3/b4-3-,6-5-
InChIKeyZAOXGSGIXIUGCQ-OUPQRBNQSA-N
MW161.59 g/mol
LogP2.31
Rot. Bonds2

About (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene

(2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene (PubChem CID 58577289) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene.

Molecular Properties

Compound Name(2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene
PubChem CID58577289
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name(2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene
SMILESC/C=C\C(=C(/C)Cl)[N+](=O)[O-]
InChIInChI=1S/C6H8ClNO2/c1-3-4-6(5(2)7)8(9)10/h3-4H,1-2H3/b4-3-,6-5-
InChIKeyZAOXGSGIXIUGCQ-OUPQRBNQSA-N
XLogP2.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene?
The IUPAC name of (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene (CID 58577289) is (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene.
What is the SMILES notation for (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene?
The canonical SMILES for (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene is C/C=C\C(=C(/C)Cl)[N+](=O)[O-].
What is the InChIKey of (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene?
The InChIKey is ZAOXGSGIXIUGCQ-OUPQRBNQSA-N. The full InChI is InChI=1S/C6H8ClNO2/c1-3-4-6(5(2)7)8(9)10/h3-4H,1-2H3/b4-3-,6-5-.
What are the key properties of (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene?
(2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene has a molecular weight of 161.59 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene is sourced from PubChem (CID 58577289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).