(E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine

C10H13FN4O2 — CID 18649393

IUPAC(E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])N(C)Cc1ccc(F)nc1
InChIInChI=1S/C10H13FN4O2/c1-12-10(7-15(16)17)14(2)6-8-3-4-9(11)13-5-8/h3-5,7,12H,6H2,1-2H3/b10-7+
InChIKeyGNXNAQFSNKVKNX-JXMROGBWSA-N
MW240.24 g/mol
LogP0.95
Rot. Bonds5

About (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine

(E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine (PubChem CID 18649393) has the molecular formula C10H13FN4O2 and a molecular weight of 240.24 g/mol. Its IUPAC name is (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
PubChem CID18649393
Molecular FormulaC10H13FN4O2
Molecular Weight240.24 g/mol
Exact Mass240.10
IUPAC Name(E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])N(C)Cc1ccc(F)nc1
InChIInChI=1S/C10H13FN4O2/c1-12-10(7-15(16)17)14(2)6-8-3-4-9(11)13-5-8/h3-5,7,12H,6H2,1-2H3/b10-7+
InChIKeyGNXNAQFSNKVKNX-JXMROGBWSA-N
XLogP0.95
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine (CID 18649393) is (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine is CN/C(=C\[N+](=O)[O-])N(C)Cc1ccc(F)nc1.
What is the InChIKey of (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine?
The InChIKey is GNXNAQFSNKVKNX-JXMROGBWSA-N. The full InChI is InChI=1S/C10H13FN4O2/c1-12-10(7-15(16)17)14(2)6-8-3-4-9(11)13-5-8/h3-5,7,12H,6H2,1-2H3/b10-7+.
What are the key properties of (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine?
(E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine has a molecular weight of 240.24 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 18649393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).