N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide

C17H22BrN3O2 — CID 51313858

IUPACN'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H22BrN3O2/c1-21-8-13(18)7-14(21)16(22)19-20-17(23)15-11-3-9-2-10(5-11)6-12(15)4-9/h7-12,15H,2-6H2,1H3,(H,19,22)(H,20,23)
InChIKeyBQETWMLJDUTWJH-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.62
Rot. Bonds2

About N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide

N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide (PubChem CID 51313858) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide
PubChem CID51313858
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC NameN'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H22BrN3O2/c1-21-8-13(18)7-14(21)16(22)19-20-17(23)15-11-3-9-2-10(5-11)6-12(15)4-9/h7-12,15H,2-6H2,1H3,(H,19,22)(H,20,23)
InChIKeyBQETWMLJDUTWJH-UHFFFAOYSA-N
XLogP2.62
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide (CID 51313858) is N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide?
The InChIKey is BQETWMLJDUTWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-21-8-13(18)7-14(21)16(22)19-20-17(23)15-11-3-9-2-10(5-11)6-12(15)4-9/h7-12,15H,2-6H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide?
N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide has a molecular weight of 380.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 51313858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).