methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate

C14H9BrN4O2 — CID 168610244

IUPACmethyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1cc(Br)c(C)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C14H9BrN4O2/c1-8-3-12(10(4-11(8)15)14(20)21-2)19-13(7-18)9(5-16)6-17/h3-4,19H,1-2H3
InChIKeyRNTJGDLCOZPNFO-UHFFFAOYSA-N
MW345.16 g/mol
LogP2.78
Rot. Bonds3

About methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate

methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate (PubChem CID 168610244) has the molecular formula C14H9BrN4O2 and a molecular weight of 345.16 g/mol. Its IUPAC name is methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
PubChem CID168610244
Molecular FormulaC14H9BrN4O2
Molecular Weight345.16 g/mol
Exact Mass343.99
IUPAC Namemethyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1cc(Br)c(C)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C14H9BrN4O2/c1-8-3-12(10(4-11(8)15)14(20)21-2)19-13(7-18)9(5-16)6-17/h3-4,19H,1-2H3
InChIKeyRNTJGDLCOZPNFO-UHFFFAOYSA-N
XLogP2.78
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
CID 168608780
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168609751
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
CID 168520657
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607242

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate?
The IUPAC name of methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate (CID 168610244) is methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate.
What is the SMILES notation for methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate?
The canonical SMILES for methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate is COC(=O)c1cc(Br)c(C)cc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate?
The InChIKey is RNTJGDLCOZPNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O2/c1-8-3-12(10(4-11(8)15)14(20)21-2)19-13(7-18)9(5-16)6-17/h3-4,19H,1-2H3.
What are the key properties of methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate?
methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate has a molecular weight of 345.16 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate is sourced from PubChem (CID 168610244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).