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

C12H16BrFN4O2 — CID 54156923

IUPAC1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine
SMILESCN(C)C(=C[N+](=O)[O-])N(CCF)Cc1ccc(Br)nc1
InChIInChI=1S/C12H16BrFN4O2/c1-16(2)12(9-18(19)20)17(6-5-14)8-10-3-4-11(13)15-7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOLSQROSPSBIWPK-UHFFFAOYSA-N
MW347.19 g/mol
LogP2.25
Rot. Bonds7

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

1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine (PubChem CID 54156923) has the molecular formula C12H16BrFN4O2 and a molecular weight of 347.19 g/mol. Its IUPAC name is 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine
PubChem CID54156923
Molecular FormulaC12H16BrFN4O2
Molecular Weight347.19 g/mol
Exact Mass346.04
IUPAC Name1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine
SMILESCN(C)C(=C[N+](=O)[O-])N(CCF)Cc1ccc(Br)nc1
InChIInChI=1S/C12H16BrFN4O2/c1-16(2)12(9-18(19)20)17(6-5-14)8-10-3-4-11(13)15-7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOLSQROSPSBIWPK-UHFFFAOYSA-N
XLogP2.25
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
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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Related Compounds

2-Bromo-5-methyl-4-nitropyridin-1-ium-1-olate
CID 616096
N-[(6-bromo-3-pyridinyl)methyl]-N-methylethanamine
CID 44302804
2-(6-bromo-3-pyridinyl)-N-ethyl-N-methylethanamine
CID 44403283
1-[(6-Bromopyridin-3-yl)methyl]-4-ethylpiperazine
CID 86642886
2-bromo-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 13752883
(E)-1-N'-(2,2-dimethylpropyl)-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 44315288
1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide
CID 51346873
Pyridine, 2-bromo-3-methyl-4-nitro-, 1-oxide
CID 2751815
2-bromo-3-methyl-4-nitroPyridine
CID 12643714
(E)-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649393
(E)-1-N'-ethyl-1-N'-[(6-fluoro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 22450398
(Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
CID 22450565

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine (CID 54156923) is 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine is CN(C)C(=C[N+](=O)[O-])N(CCF)Cc1ccc(Br)nc1.
What is the InChIKey of 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine?
The InChIKey is OLSQROSPSBIWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN4O2/c1-16(2)12(9-18(19)20)17(6-5-14)8-10-3-4-11(13)15-7-10/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine?
1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine has a molecular weight of 347.19 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 54156923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).