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

C6H9NO2 — CID 171376745

IUPAC(2Z,4E)-3-nitrohexa-2,4-diene
SMILESC/C=C(/C=C/C)[N+](=O)[O-]
InChIInChI=1S/C6H9NO2/c1-3-5-6(4-2)7(8)9/h3-5H,1-2H3/b5-3+,6-4-
InChIKeySINBVKZZULNDNK-UZNMPDEFSA-N
MW127.14 g/mol
LogP1.74
Rot. Bonds2

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

(2Z,4E)-3-nitrohexa-2,4-diene (PubChem CID 171376745) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (2Z,4E)-3-nitrohexa-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-3-nitrohexa-2,4-diene
PubChem CID171376745
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(2Z,4E)-3-nitrohexa-2,4-diene
SMILESC/C=C(/C=C/C)[N+](=O)[O-]
InChIInChI=1S/C6H9NO2/c1-3-5-6(4-2)7(8)9/h3-5H,1-2H3/b5-3+,6-4-
InChIKeySINBVKZZULNDNK-UZNMPDEFSA-N
XLogP1.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.74
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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Related Compounds

ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
methanol;(2E,4Z)-3-nitrohepta-2,4-diene
CID 142143120
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071
(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
CID 143769557
ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal
CID 144649081
(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
CID 121279012
(2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine
CID 139439311
hepta-2,5-dien-4-one
CID 54179619
ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane
CID 142945468
(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane
CID 142874828

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-nitrohexa-2,4-diene?
The IUPAC name of (2Z,4E)-3-nitrohexa-2,4-diene (CID 171376745) is (2Z,4E)-3-nitrohexa-2,4-diene.
What is the SMILES notation for (2Z,4E)-3-nitrohexa-2,4-diene?
The canonical SMILES for (2Z,4E)-3-nitrohexa-2,4-diene is C/C=C(/C=C/C)[N+](=O)[O-].
What is the InChIKey of (2Z,4E)-3-nitrohexa-2,4-diene?
The InChIKey is SINBVKZZULNDNK-UZNMPDEFSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-5-6(4-2)7(8)9/h3-5H,1-2H3/b5-3+,6-4-.
What are the key properties of (2Z,4E)-3-nitrohexa-2,4-diene?
(2Z,4E)-3-nitrohexa-2,4-diene has a molecular weight of 127.14 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-nitrohexa-2,4-diene is sourced from PubChem (CID 171376745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).