2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile

C11H6Br2N4O2 — CID 168545246

IUPAC2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
SMILESCc1cc(Br)c(NC=C(C#N)C#N)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C11H6Br2N4O2/c1-6-2-8(12)10(9(13)11(6)17(18)19)16-5-7(3-14)4-15/h2,5,16H,1H3
InChIKeyJYYNVWKHEPLEOQ-UHFFFAOYSA-N
MW386.00 g/mol
LogP3.77
Rot. Bonds3

About 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile

2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile (PubChem CID 168545246) has the molecular formula C11H6Br2N4O2 and a molecular weight of 386.00 g/mol. Its IUPAC name is 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
PubChem CID168545246
Molecular FormulaC11H6Br2N4O2
Molecular Weight386.00 g/mol
Exact Mass383.89
IUPAC Name2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
SMILESCc1cc(Br)c(NC=C(C#N)C#N)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C11H6Br2N4O2/c1-6-2-8(12)10(9(13)11(6)17(18)19)16-5-7(3-14)4-15/h2,5,16H,1H3
InChIKeyJYYNVWKHEPLEOQ-UHFFFAOYSA-N
XLogP3.77
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.00
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
CID 168541796
2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610462
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168544135
2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile
CID 3680100
5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid
CID 168542795
4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid
CID 87396056
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
CID 168544166
2-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile (CID 168545246) is 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile is Cc1cc(Br)c(NC=C(C#N)C#N)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile?
The InChIKey is JYYNVWKHEPLEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2N4O2/c1-6-2-8(12)10(9(13)11(6)17(18)19)16-5-7(3-14)4-15/h2,5,16H,1H3.
What are the key properties of 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile?
2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile has a molecular weight of 386.00 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).