(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine

C12H17FN2O3 — CID 143418409

IUPAC(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine
SMILESC#CC/C=C(\C=C/C[N+](=O)[O-])C(OC)C(N)CF
InChIInChI=1S/C12H17FN2O3/c1-3-4-6-10(7-5-8-15(16)17)12(18-2)11(14)9-13/h1,5-7,11-12H,4,8-9,14H2,2H3/b7-5-,10-6+
InChIKeyJRZQYGHATVURFW-ZPRNNRRZSA-N
MW256.28 g/mol
LogP1.08
Rot. Bonds8

About (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine

(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine (PubChem CID 143418409) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine.

Molecular Properties

Compound Name(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine
PubChem CID143418409
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine
SMILESC#CC/C=C(\C=C/C[N+](=O)[O-])C(OC)C(N)CF
InChIInChI=1S/C12H17FN2O3/c1-3-4-6-10(7-5-8-15(16)17)12(18-2)11(14)9-13/h1,5-7,11-12H,4,8-9,14H2,2H3/b7-5-,10-6+
InChIKeyJRZQYGHATVURFW-ZPRNNRRZSA-N
XLogP1.08
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine?
The IUPAC name of (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine (CID 143418409) is (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine.
What is the SMILES notation for (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine?
The canonical SMILES for (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine is C#CC/C=C(\C=C/C[N+](=O)[O-])C(OC)C(N)CF.
What is the InChIKey of (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine?
The InChIKey is JRZQYGHATVURFW-ZPRNNRRZSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-3-4-6-10(7-5-8-15(16)17)12(18-2)11(14)9-13/h1,5-7,11-12H,4,8-9,14H2,2H3/b7-5-,10-6+.
What are the key properties of (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine?
(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine has a molecular weight of 256.28 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]oct-4-en-7-yn-2-amine is sourced from PubChem (CID 143418409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).