4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide

C13H11BrN4O — CID 82702967

IUPAC4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(N)cc1C(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C13H11BrN4O/c1-18-7-10(16)5-12(18)13(19)17-11-3-2-9(14)4-8(11)6-15/h2-5,7H,16H2,1H3,(H,17,19)
InChIKeyMJUWLACQRMVSON-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.49
Rot. Bonds2

About 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide

4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 82702967) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide
PubChem CID82702967
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(N)cc1C(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C13H11BrN4O/c1-18-7-10(16)5-12(18)13(19)17-11-3-2-9(14)4-8(11)6-15/h2-5,7H,16H2,1H3,(H,17,19)
InChIKeyMJUWLACQRMVSON-UHFFFAOYSA-N
XLogP2.49
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-2-cyanophenyl)urea
CID 82708837
N-(4-amino-2-cyanophenyl)-4-bromobenzamide
CID 43549008
2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide
CID 82702808
N-(4-amino-2-cyanophenyl)-2,5-dibromobenzamide
CID 114367683
N-(4-bromo-2-cyanophenyl)-4-cyanobenzamide
CID 81498291
5-amino-N-(4-bromo-2-cyanophenyl)-2,3-dichlorobenzamide
CID 107185689
2-amino-N-(4-bromo-2-cyanophenyl)-2-methylpropanamide
CID 82707939
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
CID 82708797
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
4-bromo-N-(4-bromo-2-cyanophenyl)-2-sulfanylbenzamide
CID 107033617
2-amino-N-(4-bromo-2-cyanophenyl)pyridine-4-carboxamide
CID 82704028
N-(4-bromo-2-cyanophenyl)-4-hydroxy-3-methylbenzamide
CID 107675930

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide (CID 82702967) is 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide is Cn1cc(N)cc1C(=O)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is MJUWLACQRMVSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-18-7-10(16)5-12(18)13(19)17-11-3-2-9(14)4-8(11)6-15/h2-5,7H,16H2,1H3,(H,17,19).
What are the key properties of 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide?
4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 319.16 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-bromo-2-cyanophenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 82702967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).