(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine

C9H12N2O2 — CID 170765028

IUPAC(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C(N)\C(=C/C=C\C)[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-3-5-7-9(11(12)13)8(10)6-4-2/h3-7H,2,10H2,1H3/b5-3-,8-6+,9-7+
InChIKeyQTFVTPWXGYRUMV-JKNUXMOISA-N
MW180.21 g/mol
LogP1.75
Rot. Bonds4

About (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine

(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine (PubChem CID 170765028) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine.

Molecular Properties

Compound Name(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
PubChem CID170765028
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C(N)\C(=C/C=C\C)[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-3-5-7-9(11(12)13)8(10)6-4-2/h3-7H,2,10H2,1H3/b5-3-,8-6+,9-7+
InChIKeyQTFVTPWXGYRUMV-JKNUXMOISA-N
XLogP1.75
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.75
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

(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
CID 152810151
(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
CID 143929994
(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
CID 143808587
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
(2E,4E)-3-nitrohepta-2,4-dien-4-amine
CID 142131610
ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane
CID 142945468
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
(2Z)-2-aminopenta-2,4-dienamide
CID 88558803
(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine
CID 90399160
(3E,5E,6Z,8E)-5-[(Z)-but-2-enylidene]-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraene
CID 145151868
(3E,6E,8Z)-4-methyl-6-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 130346277

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine?
The IUPAC name of (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine (CID 170765028) is (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine.
What is the SMILES notation for (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine?
The canonical SMILES for (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine is C=C/C=C(N)\C(=C/C=C\C)[N+](=O)[O-].
What is the InChIKey of (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine?
The InChIKey is QTFVTPWXGYRUMV-JKNUXMOISA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-5-7-9(11(12)13)8(10)6-4-2/h3-7H,2,10H2,1H3/b5-3-,8-6+,9-7+.
What are the key properties of (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine?
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine has a molecular weight of 180.21 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine is sourced from PubChem (CID 170765028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).