1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide

C13H12BrN3O2 — CID 90069468

IUPAC1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide
SMILESCc1cc(C(N)=O)n(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrN3O2/c1-8-6-11(12(15)18)17(7-8)16-13(19)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,18)(H,16,19)
InChIKeyMSXDXNMHWXRZIN-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.04
Rot. Bonds3

About 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide

1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide (PubChem CID 90069468) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide
PubChem CID90069468
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide
SMILESCc1cc(C(N)=O)n(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrN3O2/c1-8-6-11(12(15)18)17(7-8)16-13(19)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,18)(H,16,19)
InChIKeyMSXDXNMHWXRZIN-UHFFFAOYSA-N
XLogP2.04
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide?
The IUPAC name of 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide (CID 90069468) is 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide.
What is the SMILES notation for 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide?
The canonical SMILES for 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide is Cc1cc(C(N)=O)n(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide?
The InChIKey is MSXDXNMHWXRZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-6-11(12(15)18)17(7-8)16-13(19)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,18)(H,16,19).
What are the key properties of 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide?
1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide has a molecular weight of 322.16 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromobenzoyl)amino]-4-methylpyrrole-2-carboxamide is sourced from PubChem (CID 90069468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).