(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene

C9H13NO2 — CID 143769557

IUPAC(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
SMILESC/C=C\C(C)=C(/C=C\C)[N+](=O)[O-]
InChIInChI=1S/C9H13NO2/c1-4-6-8(3)9(7-5-2)10(11)12/h4-7H,1-3H3/b6-4-,7-5-,9-8+
InChIKeyPBWBWPKGDYBFJU-VHIIXJFGSA-N
MW167.21 g/mol
LogP2.69
Rot. Bonds3

About (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene

(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene (PubChem CID 143769557) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene.

Molecular Properties

Compound Name(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
PubChem CID143769557
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
SMILESC/C=C\C(C)=C(/C=C\C)[N+](=O)[O-]
InChIInChI=1S/C9H13NO2/c1-4-6-8(3)9(7-5-2)10(11)12/h4-7H,1-3H3/b6-4-,7-5-,9-8+
InChIKeyPBWBWPKGDYBFJU-VHIIXJFGSA-N
XLogP2.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.69
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

(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
(2Z,4Z,6E)-4,5-dimethylocta-2,4,6-triene;ethane
CID 143078832
ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide
CID 143887807
CID 155696662
CID 155696662
ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal
CID 144649081
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
ethane;N-[(2Z,4Z)-3-nitrohexa-2,4-dien-2-yl]sulfanyl-1-(oxan-4-yl)methanamine
CID 145185381
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(3E,5E)-2,4-dimethylhepta-3,5-dien-3-ol
CID 143682411
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
CID 121279012
(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene
CID 155691987
pent-3-en-2-one
CID 12248

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene?
The IUPAC name of (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene (CID 143769557) is (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene.
What is the SMILES notation for (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene?
The canonical SMILES for (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene is C/C=C\C(C)=C(/C=C\C)[N+](=O)[O-].
What is the InChIKey of (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene?
The InChIKey is PBWBWPKGDYBFJU-VHIIXJFGSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-6-8(3)9(7-5-2)10(11)12/h4-7H,1-3H3/b6-4-,7-5-,9-8+.
What are the key properties of (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene?
(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene has a molecular weight of 167.21 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene is sourced from PubChem (CID 143769557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).