4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide

C13H11BrN4O4S — CID 35874399

IUPAC4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C13H11BrN4O4S/c1-23-8-2-3-11(18(21)22)9(5-8)12(19)16-17-13(20)10-4-7(14)6-15-10/h2-6,15H,1H3,(H,16,19)(H,17,20)
InChIKeyAJMUDMLSPMJXDS-UHFFFAOYSA-N
MW399.23 g/mol
LogP2.48
Rot. Bonds4

About 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide

4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide (PubChem CID 35874399) has the molecular formula C13H11BrN4O4S and a molecular weight of 399.23 g/mol. Its IUPAC name is 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide
PubChem CID35874399
Molecular FormulaC13H11BrN4O4S
Molecular Weight399.23 g/mol
Exact Mass397.97
IUPAC Name4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C13H11BrN4O4S/c1-23-8-2-3-11(18(21)22)9(5-8)12(19)16-17-13(20)10-4-7(14)6-15-10/h2-6,15H,1H3,(H,16,19)(H,17,20)
InChIKeyAJMUDMLSPMJXDS-UHFFFAOYSA-N
XLogP2.48
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55595272
4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982965
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
N-(2-amino-2-oxoethoxy)-5-methylsulfanyl-2-nitrobenzamide
CID 112550884
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
4-bromo-N'-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 34280698
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27020308
4-bromo-N-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carboxamide
CID 18097680

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide (CID 35874399) is 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide is CSc1ccc([N+](=O)[O-])c(C(=O)NNC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide?
The InChIKey is AJMUDMLSPMJXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O4S/c1-23-8-2-3-11(18(21)22)9(5-8)12(19)16-17-13(20)10-4-7(14)6-15-10/h2-6,15H,1H3,(H,16,19)(H,17,20).
What are the key properties of 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide has a molecular weight of 399.23 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 35874399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).