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

C18H21ClN2O3 — CID 6838814

IUPACN-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CCC(C)(C(=NO)C2=O)C3(C)C)cc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-10-5-6-11(9-12(10)19)20-15(23)18-8-7-17(4,16(18,2)3)13(21-24)14(18)22/h5-6,9,24H,7-8H2,1-4H3,(H,20,23)
InChIKeyCLWLLACKSLCBRW-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.81
Rot. Bonds2

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

N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6838814) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6838814
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC NameN-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CCC(C)(C(=NO)C2=O)C3(C)C)cc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-10-5-6-11(9-12(10)19)20-15(23)18-8-7-17(4,16(18,2)3)13(21-24)14(18)22/h5-6,9,24H,7-8H2,1-4H3,(H,20,23)
InChIKeyCLWLLACKSLCBRW-UHFFFAOYSA-N
XLogP3.81
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416664
N-(3,5-dichlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838807
3-hydroxyimino-4,7,7-trimethyl-2-oxo-N-pyridin-4-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 6838804
(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416616
(3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416613
(1S,4R)-N-(2,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904114
4,7,7-trimethyl-N-(4-nitrophenyl)-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730861
(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904111
1-amino-N-(3-chloro-4-methylphenyl)cyclopentane-1-carboxamide
CID 60867567
6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728172
N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 4628369
N-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63140585

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 6838814) is N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is Cc1ccc(NC(=O)C23CCC(C)(C(=NO)C2=O)C3(C)C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is CLWLLACKSLCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-10-5-6-11(9-12(10)19)20-15(23)18-8-7-17(4,16(18,2)3)13(21-24)14(18)22/h5-6,9,24H,7-8H2,1-4H3,(H,20,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6838814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).