N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide

C17H11BrN4O — CID 168543965

IUPACN-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
SMILESN#CC(C#N)=CNc1ccc(NC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H11BrN4O/c18-15-8-14(21-11-12(9-19)10-20)6-7-16(15)22-17(23)13-4-2-1-3-5-13/h1-8,11,21H,(H,22,23)
InChIKeyAPXZTTLQFNWBLA-UHFFFAOYSA-N
MW367.21 g/mol
LogP4.04
Rot. Bonds4

About N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide

N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide (PubChem CID 168543965) has the molecular formula C17H11BrN4O and a molecular weight of 367.21 g/mol. Its IUPAC name is N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
PubChem CID168543965
Molecular FormulaC17H11BrN4O
Molecular Weight367.21 g/mol
Exact Mass366.01
IUPAC NameN-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
SMILESN#CC(C#N)=CNc1ccc(NC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H11BrN4O/c18-15-8-14(21-11-12(9-19)10-20)6-7-16(15)22-17(23)13-4-2-1-3-5-13/h1-8,11,21H,(H,22,23)
InChIKeyAPXZTTLQFNWBLA-UHFFFAOYSA-N
XLogP4.04
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dicyanoethenylamino)-N-(2-ethylphenyl)benzamide
CID 168542555
N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide
CID 169358569
2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
CID 168541634
4-benzamido-N-(2-bromophenyl)benzamide
CID 17153303
4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168542960
N-(4-benzamido-3-bromophenyl)-3,4,5-trimethoxybenzamide
CID 3117342
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
CID 168545506
2-(2,2-dicyanoethenylamino)-N-(4-fluorophenyl)benzamide
CID 26485421
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxamide
CID 71889275

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide?
The IUPAC name of N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide (CID 168543965) is N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide.
What is the SMILES notation for N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide?
The canonical SMILES for N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide is N#CC(C#N)=CNc1ccc(NC(=O)c2ccccc2)c(Br)c1.
What is the InChIKey of N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide?
The InChIKey is APXZTTLQFNWBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O/c18-15-8-14(21-11-12(9-19)10-20)6-7-16(15)22-17(23)13-4-2-1-3-5-13/h1-8,11,21H,(H,22,23).
What are the key properties of N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide?
N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide has a molecular weight of 367.21 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide is sourced from PubChem (CID 168543965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).