4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide

C13H12BrN3O4 — CID 60954792

IUPAC4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O4/c1-2-16-7-8(14)5-12(16)13(19)15-10-4-3-9(18)6-11(10)17(20)21/h3-7,18H,2H2,1H3,(H,15,19)
InChIKeyKQQRCSVBJWTWJV-UHFFFAOYSA-N
MW354.16 g/mol
LogP3.14
Rot. Bonds4

About 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide

4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide (PubChem CID 60954792) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide
PubChem CID60954792
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O4/c1-2-16-7-8(14)5-12(16)13(19)15-10-4-3-9(18)6-11(10)17(20)21/h3-7,18H,2H2,1H3,(H,15,19)
InChIKeyKQQRCSVBJWTWJV-UHFFFAOYSA-N
XLogP3.14
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-bromo-2-nitrophenyl)-1-ethylpyrrole-2-carboxamide
CID 60955437
4-bromo-N-(2-chloro-5-nitrophenyl)-1-ethylpyrrole-2-carboxamide
CID 60955303
4-bromo-N-(4-hydroxy-2-nitrophenyl)benzamide
CID 60954513
4-bromo-N-(2-chlorophenyl)-1-ethylpyrrole-2-carboxamide
CID 43641034
4-bromo-N-(5-bromo-2-cyanophenyl)-1-ethylpyrrole-2-carboxamide
CID 104880407
4-bromo-1-ethyl-N-(2,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 62816949
4-bromo-N-(2-bromo-5-fluorophenyl)-1-ethylpyrrole-2-carboxamide
CID 103753374
4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid
CID 63189791
4-bromo-1-ethyl-N-(2-propylphenyl)pyrrole-2-carboxamide
CID 60955987
3-(ethylamino)-N-(4-hydroxy-2-nitrophenyl)propanamide
CID 62832870
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-N-(2,5-difluoro-4-methylphenyl)-1-ethylpyrrole-2-carboxamide
CID 103586259

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide (CID 60954792) is 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide?
The InChIKey is KQQRCSVBJWTWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-2-16-7-8(14)5-12(16)13(19)15-10-4-3-9(18)6-11(10)17(20)21/h3-7,18H,2H2,1H3,(H,15,19).
What are the key properties of 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide has a molecular weight of 354.16 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(4-hydroxy-2-nitrophenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 60954792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).