(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide

C18H21ClN2O2 — CID 98390702

IUPAC(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
SMILESO=C(NNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C18H21ClN2O2/c19-18-9-12-6-13(10-18)8-17(7-12,11-18)16(23)21-20-15(22)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,20,22)(H,21,23)/t12-,13-,17?,18?/m1/s1
InChIKeyXPVLRBASAJJZPO-LGBHXNNWSA-N
MW332.83 g/mol
LogP3.03
Rot. Bonds2

About (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide

(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide (PubChem CID 98390702) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide.

Molecular Properties

Compound Name(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
PubChem CID98390702
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
SMILESO=C(NNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C18H21ClN2O2/c19-18-9-12-6-13(10-18)8-17(7-12,11-18)16(23)21-20-15(22)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,20,22)(H,21,23)/t12-,13-,17?,18?/m1/s1
InChIKeyXPVLRBASAJJZPO-LGBHXNNWSA-N
XLogP3.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.03
H-Bond Donors ≤ 52
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)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
CID 7742380
(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide
CID 7808940
(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide
CID 7927093
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 5124422
N'-(3-hydroxybenzoyl)adamantane-1-carbohydrazide
CID 3146003
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide
CID 23375813
3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 42892651
(5S,7S)-3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 98643763
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide
CID 75415649

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide?
The IUPAC name of (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide (CID 98390702) is (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide.
What is the SMILES notation for (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide?
The canonical SMILES for (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide is O=C(NNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccccc1.
What is the InChIKey of (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide?
The InChIKey is XPVLRBASAJJZPO-LGBHXNNWSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c19-18-9-12-6-13(10-18)8-17(7-12,11-18)16(23)21-20-15(22)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,20,22)(H,21,23)/t12-,13-,17?,18?/m1/s1.
What are the key properties of (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide?
(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide has a molecular weight of 332.83 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide is sourced from PubChem (CID 98390702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).