4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide

C17H18Cl3NO2 — CID 4728366

IUPAC4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)(CC1=O)C2(C)C
InChIInChI=1S/C17H18Cl3NO2/c1-15(2)16(3)4-5-17(15,8-13(16)22)14(23)21-12-7-10(19)9(18)6-11(12)20/h6-7H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyHNEUMMUAXJVWIT-UHFFFAOYSA-N
MW374.70 g/mol
LogP5.37
Rot. Bonds2

About 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4728366) has the molecular formula C17H18Cl3NO2 and a molecular weight of 374.70 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4728366
Molecular FormulaC17H18Cl3NO2
Molecular Weight374.70 g/mol
Exact Mass373.04
IUPAC Name4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)(CC1=O)C2(C)C
InChIInChI=1S/C17H18Cl3NO2/c1-15(2)16(3)4-5-17(15,8-13(16)22)14(23)21-12-7-10(19)9(18)6-11(12)20/h6-7H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyHNEUMMUAXJVWIT-UHFFFAOYSA-N
XLogP5.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.70
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2945646
(1R,4R)-N-(5-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897869
N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 23945554
(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 7332383
(1R,4S)-N-(2-ethylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 830270
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138014
N-(2-methoxy-5-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2946426
methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
CID 2920895
(1S,4R)-4,7,7-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 7394494
N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2928915
(1R,4S)-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 887118
(1R,4S)-4,7,7-trimethyl-3-oxo-N-quinolin-8-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 887012

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide (CID 4728366) is 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)(CC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is HNEUMMUAXJVWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO2/c1-15(2)16(3)4-5-17(15,8-13(16)22)14(23)21-12-7-10(19)9(18)6-11(12)20/h6-7H,4-5,8H2,1-3H3,(H,21,23).
What are the key properties of 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 374.70 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4728366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).