2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C18H21BrClNO2 — CID 4654283

IUPAC2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C
InChIInChI=1S/C18H21BrClNO2/c1-10-11(20)6-5-7-12(10)21-15(23)18-9-8-17(4,16(18,2)3)14(22)13(18)19/h5-7,13H,8-9H2,1-4H3,(H,21,23)
InChIKeyAVERYTZIQJHZAZ-UHFFFAOYSA-N
MW398.73 g/mol
LogP4.75
Rot. Bonds2

About 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4654283) has the molecular formula C18H21BrClNO2 and a molecular weight of 398.73 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4654283
Molecular FormulaC18H21BrClNO2
Molecular Weight398.73 g/mol
Exact Mass397.04
IUPAC Name2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C
InChIInChI=1S/C18H21BrClNO2/c1-10-11(20)6-5-7-12(10)21-15(23)18-9-8-17(4,16(18,2)3)14(22)13(18)19/h5-7,13H,8-9H2,1-4H3,(H,21,23)
InChIKeyAVERYTZIQJHZAZ-UHFFFAOYSA-N
XLogP4.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 40955843
2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 5177774
(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98146022
(1S,2S,4R)-2-bromo-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6997058
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98142899
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
1-N-(3-chloro-2-methylphenyl)-1-N'-(2,6-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982670
N-(3-chloro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590922
6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728185
2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728522

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4654283) is 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C.
What is the InChIKey of 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is AVERYTZIQJHZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO2/c1-10-11(20)6-5-7-12(10)21-15(23)18-9-8-17(4,16(18,2)3)14(22)13(18)19/h5-7,13H,8-9H2,1-4H3,(H,21,23).
What are the key properties of 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 398.73 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4654283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).