N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C17H17Cl2NO3 — CID 4628369

IUPACN-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Cl)cc3Cl)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C17H17Cl2NO3/c1-15(2)16(3)6-7-17(15,13(22)12(16)21)14(23)20-11-5-4-9(18)8-10(11)19/h4-5,8H,6-7H2,1-3H3,(H,20,23)
InChIKeyAADCBIOSGWYFRE-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.90
Rot. Bonds2

About N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4628369) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4628369
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC NameN-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Cl)cc3Cl)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C17H17Cl2NO3/c1-15(2)16(3)6-7-17(15,13(22)12(16)21)14(23)20-11-5-4-9(18)8-10(11)19/h4-5,8H,6-7H2,1-3H3,(H,20,23)
InChIKeyAADCBIOSGWYFRE-UHFFFAOYSA-N
XLogP3.90
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98206889
6,7-dichloro-N-(2,4-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 3248495
(1S,4R)-N-(2,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904114
(2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861680
(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904111
N-(2,5-dichlorophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862407
(2R)-N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
CID 7067086
methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50938495
2,2-dichloro-N-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxamide
CID 43004730
(1R,4R)-N,4,7,7-tetramethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861364
(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138048
N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838850

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 4628369) is N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc(Cl)cc3Cl)(C(=O)C1=O)C2(C)C.
What is the InChIKey of N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is AADCBIOSGWYFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-15(2)16(3)6-7-17(15,13(22)12(16)21)14(23)20-11-5-4-9(18)8-10(11)19/h4-5,8H,6-7H2,1-3H3,(H,20,23).
What are the key properties of N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 354.23 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4628369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).