2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile

C12H6BrN5O2 — CID 168606849

IUPAC2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cc(Br)c([N+](=O)[O-])cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C12H6BrN5O2/c1-7-2-9(13)12(18(19)20)3-10(7)17-11(6-16)8(4-14)5-15/h2-3,17H,1H3
InChIKeyPYMQVLQWUREOSC-UHFFFAOYSA-N
MW332.12 g/mol
LogP2.90
Rot. Bonds3

About 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606849) has the molecular formula C12H6BrN5O2 and a molecular weight of 332.12 g/mol. Its IUPAC name is 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606849
Molecular FormulaC12H6BrN5O2
Molecular Weight332.12 g/mol
Exact Mass330.97
IUPAC Name2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cc(Br)c([N+](=O)[O-])cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C12H6BrN5O2/c1-7-2-9(13)12(18(19)20)3-10(7)17-11(6-16)8(4-14)5-15/h2-3,17H,1H3
InChIKeyPYMQVLQWUREOSC-UHFFFAOYSA-N
XLogP2.90
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
(2-bromo-4-methyl-5-nitrophenyl)cyanamide
CID 104815335
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319
2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610462
2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607507
2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606278
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168606849) is 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile is Cc1cc(Br)c([N+](=O)[O-])cc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is PYMQVLQWUREOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrN5O2/c1-7-2-9(13)12(18(19)20)3-10(7)17-11(6-16)8(4-14)5-15/h2-3,17H,1H3.
What are the key properties of 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 332.12 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).