1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

C11H14Br2N4O2 — CID 141277230

IUPAC1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1cnc(Br)cc1Br)C(=C[N+](=O)[O-])NC
InChIInChI=1S/C11H14Br2N4O2/c1-3-16(11(14-2)7-17(18)19)6-8-5-15-10(13)4-9(8)12/h4-5,7,14H,3,6H2,1-2H3
InChIKeySTUMORZMKYCUST-UHFFFAOYSA-N
MW394.07 g/mol
LogP2.72
Rot. Bonds6

About 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 141277230) has the molecular formula C11H14Br2N4O2 and a molecular weight of 394.07 g/mol. Its IUPAC name is 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID141277230
Molecular FormulaC11H14Br2N4O2
Molecular Weight394.07 g/mol
Exact Mass391.95
IUPAC Name1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1cnc(Br)cc1Br)C(=C[N+](=O)[O-])NC
InChIInChI=1S/C11H14Br2N4O2/c1-3-16(11(14-2)7-17(18)19)6-8-5-15-10(13)4-9(8)12/h4-5,7,14H,3,6H2,1-2H3
InChIKeySTUMORZMKYCUST-UHFFFAOYSA-N
XLogP2.72
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.07
LogP ≤ 52.72
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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Related Compounds

1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide
CID 18649374
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CID 87446492
(Z)-1-N'-[(6-methoxy-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 22450522
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CID 88537316
(E)-1-N'-(2-chloro-1,3-thiazol-5-yl)-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 67757903
ethyl 2-(4,6-dibromo-3-pyridinyl)acetate
CID 133097252
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 59896589
1-N'-methoxy-1-N-methyl-2-nitro-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 59896622

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (CID 141277230) is 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is CCN(Cc1cnc(Br)cc1Br)C(=C[N+](=O)[O-])NC.
What is the InChIKey of 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is STUMORZMKYCUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N4O2/c1-3-16(11(14-2)7-17(18)19)6-8-5-15-10(13)4-9(8)12/h4-5,7,14H,3,6H2,1-2H3.
What are the key properties of 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 394.07 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 141277230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).