3-bromo-N',N'-dimethyladamantane-1-carbohydrazide

C13H21BrN2O — CID 5120362

IUPAC3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
SMILESCN(C)NC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C13H21BrN2O/c1-16(2)15-11(17)12-4-9-3-10(5-12)7-13(14,6-9)8-12/h9-10H,3-8H2,1-2H3,(H,15,17)
InChIKeyNICFOQRBNPNSFP-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.31
Rot. Bonds2

About 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide

3-bromo-N',N'-dimethyladamantane-1-carbohydrazide (PubChem CID 5120362) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide.

Molecular Properties

Compound Name3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
PubChem CID5120362
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
SMILESCN(C)NC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C13H21BrN2O/c1-16(2)15-11(17)12-4-9-3-10(5-12)7-13(14,6-9)8-12/h9-10H,3-8H2,1-2H3,(H,15,17)
InChIKeyNICFOQRBNPNSFP-UHFFFAOYSA-N
XLogP2.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
CID 7732702
methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
CID 19564429
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide?
The IUPAC name of 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide (CID 5120362) is 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide.
What is the SMILES notation for 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide?
The canonical SMILES for 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide is CN(C)NC(=O)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide?
The InChIKey is NICFOQRBNPNSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-16(2)15-11(17)12-4-9-3-10(5-12)7-13(14,6-9)8-12/h9-10H,3-8H2,1-2H3,(H,15,17).
What are the key properties of 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide?
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide has a molecular weight of 301.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N',N'-dimethyladamantane-1-carbohydrazide is sourced from PubChem (CID 5120362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).