(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine

C7H10N2O2 — CID 142131622

IUPAC(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C7H10N2O2/c1-3-6(8)5-7(4-2)9(10)11/h3-5H,1,8H2,2H3/b6-5+,7-4+
InChIKeyZOMRIALASNLYOR-HVUXDCMCSA-N
MW154.17 g/mol
LogP1.20
Rot. Bonds3

About (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine

(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine (PubChem CID 142131622) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
PubChem CID142131622
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C7H10N2O2/c1-3-6(8)5-7(4-2)9(10)11/h3-5H,1,8H2,2H3/b6-5+,7-4+
InChIKeyZOMRIALASNLYOR-HVUXDCMCSA-N
XLogP1.20
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.20
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-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol
CID 142182010
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
2-nitrobuta-1,3-diene
CID 12591973
(3E,5E)-5-fluorohepta-1,3,5-trien-3-amine
CID 142861932
(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol
CID 176685895
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene
CID 142185753
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
CID 146204806
(1Z,3Z)-1-fluoro-5-methylidene-2-nitrohepta-1,3,6-triene
CID 134446336
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine (CID 142131622) is (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine is C=C/C(N)=C\C(=C/C)[N+](=O)[O-].
What is the InChIKey of (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine?
The InChIKey is ZOMRIALASNLYOR-HVUXDCMCSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-3-6(8)5-7(4-2)9(10)11/h3-5H,1,8H2,2H3/b6-5+,7-4+.
What are the key properties of (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine?
(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine has a molecular weight of 154.17 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-nitrohepta-1,3,5-trien-3-amine is sourced from PubChem (CID 142131622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).