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

C11H15FN4O2 — CID 22450398

IUPAC(E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1ccc(F)nc1)/C(=C/[N+](=O)[O-])NC
InChIInChI=1S/C11H15FN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+
InChIKeyFIHBFTPKXXAZTB-DHZHZOJOSA-N
MW254.27 g/mol
LogP1.34
Rot. Bonds6

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

(E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 22450398) has the molecular formula C11H15FN4O2 and a molecular weight of 254.27 g/mol. Its IUPAC name is (E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID22450398
Molecular FormulaC11H15FN4O2
Molecular Weight254.27 g/mol
Exact Mass254.12
IUPAC Name(E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1ccc(F)nc1)/C(=C/[N+](=O)[O-])NC
InChIInChI=1S/C11H15FN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+
InChIKeyFIHBFTPKXXAZTB-DHZHZOJOSA-N
XLogP1.34
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.34
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'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 22450398) is (E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine is CCN(Cc1ccc(F)nc1)/C(=C/[N+](=O)[O-])NC.
What is the InChIKey of (E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is FIHBFTPKXXAZTB-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H15FN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+.
What are the key properties of (E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
(E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 254.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 22450398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).