(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine

C8H10N2O2 — CID 145241046

IUPAC(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
SMILESC=C/C=C(\C=C(\N)C=C)[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2/c1-3-5-8(10(11)12)6-7(9)4-2/h3-6H,1-2,9H2/b7-6+,8-5+
InChIKeyOLPAMCCVAHJDTD-ZCOYIIAOSA-N
MW166.18 g/mol
LogP1.36
Rot. Bonds4

About (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine

(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine (PubChem CID 145241046) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
PubChem CID145241046
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
SMILESC=C/C=C(\C=C(\N)C=C)[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2/c1-3-5-8(10(11)12)6-7(9)4-2/h3-6H,1-2,9H2/b7-6+,8-5+
InChIKeyOLPAMCCVAHJDTD-ZCOYIIAOSA-N
XLogP1.36
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
CID 146201046
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
CID 152810151
2-nitrobuta-1,3-diene
CID 12591973
(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene
CID 143833775
(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine
CID 129109676
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028
(1Z,3Z)-1-fluoro-5-methylidene-2-nitrohepta-1,3,6-triene
CID 134446336
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
CID 146204806
(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol
CID 176685895

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine?
The IUPAC name of (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine (CID 145241046) is (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine.
What is the SMILES notation for (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine?
The canonical SMILES for (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine is C=C/C=C(\C=C(\N)C=C)[N+](=O)[O-].
What is the InChIKey of (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine?
The InChIKey is OLPAMCCVAHJDTD-ZCOYIIAOSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-3-5-8(10(11)12)6-7(9)4-2/h3-6H,1-2,9H2/b7-6+,8-5+.
What are the key properties of (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine?
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine has a molecular weight of 166.18 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine is sourced from PubChem (CID 145241046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).