(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene

C8H11NO2 — CID 143929994

IUPAC(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
SMILESC=C/C=C(C)\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C8H11NO2/c1-4-6-7(3)8(5-2)9(10)11/h4-6H,1H2,2-3H3/b7-6-,8-5+
InChIKeyAWNWULJOMFHGKN-WNXMRAAYSA-N
MW153.18 g/mol
LogP2.30
Rot. Bonds3

About (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene

(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene (PubChem CID 143929994) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
PubChem CID143929994
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
SMILESC=C/C=C(C)\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C8H11NO2/c1-4-6-7(3)8(5-2)9(10)11/h4-6H,1H2,2-3H3/b7-6-,8-5+
InChIKeyAWNWULJOMFHGKN-WNXMRAAYSA-N
XLogP2.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 52.30
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

(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
CID 143808587
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028
(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
CID 152810151
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756
(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;methane
CID 143254400
ethane;ethene;(E)-2-nitrobut-2-ene;prop-1-ene
CID 143371812
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
CID 173185262
N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]ethanimine
CID 146259127
(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one
CID 142088410
methyl (Z)-2-nitrobut-2-enoate
CID 12572507

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene (CID 143929994) is (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene is C=C/C=C(C)\C(=C/C)[N+](=O)[O-].
What is the InChIKey of (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene?
The InChIKey is AWNWULJOMFHGKN-WNXMRAAYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-6-7(3)8(5-2)9(10)11/h4-6H,1H2,2-3H3/b7-6-,8-5+.
What are the key properties of (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene?
(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene has a molecular weight of 153.18 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene is sourced from PubChem (CID 143929994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).