3-amino-4-(2-bromo-4-cyanoanilino)benzamide

C14H11BrN4O — CID 107787268

IUPAC3-amino-4-(2-bromo-4-cyanoanilino)benzamide
SMILESN#Cc1ccc(Nc2ccc(C(N)=O)cc2N)c(Br)c1
InChIInChI=1S/C14H11BrN4O/c15-10-5-8(7-16)1-3-12(10)19-13-4-2-9(14(18)20)6-11(13)17/h1-6,19H,17H2,(H2,18,20)
InChIKeyZIARQZSWKVKJBL-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.75
Rot. Bonds3

About 3-amino-4-(2-bromo-4-cyanoanilino)benzamide

3-amino-4-(2-bromo-4-cyanoanilino)benzamide (PubChem CID 107787268) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-amino-4-(2-bromo-4-cyanoanilino)benzamide.

Molecular Properties

Compound Name3-amino-4-(2-bromo-4-cyanoanilino)benzamide
PubChem CID107787268
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name3-amino-4-(2-bromo-4-cyanoanilino)benzamide
SMILESN#Cc1ccc(Nc2ccc(C(N)=O)cc2N)c(Br)c1
InChIInChI=1S/C14H11BrN4O/c15-10-5-8(7-16)1-3-12(10)19-13-4-2-9(14(18)20)6-11(13)17/h1-6,19H,17H2,(H2,18,20)
InChIKeyZIARQZSWKVKJBL-UHFFFAOYSA-N
XLogP2.75
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-bromo-4-cyanoanilino)benzamide
CID 107787252
3-(2-bromo-4-cyanoanilino)benzamide
CID 107811367
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
5-amino-6-(2-bromo-4-cyanoanilino)pyridine-3-carboxylic acid
CID 107793033
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
CID 107809752
2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
CID 107793023
3-[(2-bromo-4-cyanoanilino)methyl]benzamide
CID 63276987
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-amino-4-[(3-cyanophenyl)methylamino]benzamide
CID 62312022
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
4-(3-amino-2-methylanilino)-3-bromobenzonitrile
CID 107787207
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-bromo-4-cyanoanilino)benzamide?
The IUPAC name of 3-amino-4-(2-bromo-4-cyanoanilino)benzamide (CID 107787268) is 3-amino-4-(2-bromo-4-cyanoanilino)benzamide.
What is the SMILES notation for 3-amino-4-(2-bromo-4-cyanoanilino)benzamide?
The canonical SMILES for 3-amino-4-(2-bromo-4-cyanoanilino)benzamide is N#Cc1ccc(Nc2ccc(C(N)=O)cc2N)c(Br)c1.
What is the InChIKey of 3-amino-4-(2-bromo-4-cyanoanilino)benzamide?
The InChIKey is ZIARQZSWKVKJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O/c15-10-5-8(7-16)1-3-12(10)19-13-4-2-9(14(18)20)6-11(13)17/h1-6,19H,17H2,(H2,18,20).
What are the key properties of 3-amino-4-(2-bromo-4-cyanoanilino)benzamide?
3-amino-4-(2-bromo-4-cyanoanilino)benzamide has a molecular weight of 331.17 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-bromo-4-cyanoanilino)benzamide is sourced from PubChem (CID 107787268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).