(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide

C18H20Cl2N2O2 — CID 7742380

IUPAC(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
SMILESO=C(NNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1cccc(Cl)c1
InChIInChI=1S/C18H20Cl2N2O2/c19-14-3-1-2-13(5-14)15(23)21-22-16(24)17-6-11-4-12(7-17)9-18(20,8-11)10-17/h1-3,5,11-12H,4,6-10H2,(H,21,23)(H,22,24)/t11-,12+,17?,18?
InChIKeyASCSCBUGFLOWCR-CCHVVGMOSA-N
MW367.28 g/mol
LogP3.68
Rot. Bonds2

About (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide

(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide (PubChem CID 7742380) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
PubChem CID7742380
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Name(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
SMILESO=C(NNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1cccc(Cl)c1
InChIInChI=1S/C18H20Cl2N2O2/c19-14-3-1-2-13(5-14)15(23)21-22-16(24)17-6-11-4-12(7-17)9-18(20,8-11)10-17/h1-3,5,11-12H,4,6-10H2,(H,21,23)(H,22,24)/t11-,12+,17?,18?
InChIKeyASCSCBUGFLOWCR-CCHVVGMOSA-N
XLogP3.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.68
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

(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
N'-(3-hydroxybenzoyl)adamantane-1-carbohydrazide
CID 3146003
N'-(3,5-dichlorobenzoyl)adamantane-1-carbohydrazide
CID 4285087
(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide
CID 7808940
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8766053
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 5124422
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate
CID 2882583
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide
CID 23375813
N'-(3-chlorobenzoyl)-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9328814

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide?
The IUPAC name of (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide (CID 7742380) is (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide.
What is the SMILES notation for (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide?
The canonical SMILES for (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide is O=C(NNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1cccc(Cl)c1.
What is the InChIKey of (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide?
The InChIKey is ASCSCBUGFLOWCR-CCHVVGMOSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c19-14-3-1-2-13(5-14)15(23)21-22-16(24)17-6-11-4-12(7-17)9-18(20,8-11)10-17/h1-3,5,11-12H,4,6-10H2,(H,21,23)(H,22,24)/t11-,12+,17?,18?.
What are the key properties of (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide?
(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide has a molecular weight of 367.28 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide is sourced from PubChem (CID 7742380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).