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

C17H19ClN2O3 — CID 6838850

IUPACN-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(Cl)c3)(C(=O)C1=NO)C2(C)C
InChIInChI=1S/C17H19ClN2O3/c1-15(2)16(3)7-8-17(15,13(21)12(16)20-23)14(22)19-11-6-4-5-10(18)9-11/h4-6,9,23H,7-8H2,1-3H3,(H,19,22)
InChIKeyUKTASYKMUSOCTQ-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.50
Rot. Bonds2

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

N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6838850) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6838850
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC NameN-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(Cl)c3)(C(=O)C1=NO)C2(C)C
InChIInChI=1S/C17H19ClN2O3/c1-15(2)16(3)7-8-17(15,13(21)12(16)20-23)14(22)19-11-6-4-5-10(18)9-11/h4-6,9,23H,7-8H2,1-3H3,(H,19,22)
InChIKeyUKTASYKMUSOCTQ-UHFFFAOYSA-N
XLogP3.50
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.50
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

N-(3,5-dichlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838807
(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416664
N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838814
3-hydroxyimino-4,7,7-trimethyl-2-oxo-N-pyridin-4-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 6838804
N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 4730804
(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416616
N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 23945554
N-(2,5-dichlorophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862407
(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6543960
4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862420
N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 4628369
N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862424

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 6838850) is N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cccc(Cl)c3)(C(=O)C1=NO)C2(C)C.
What is the InChIKey of N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is UKTASYKMUSOCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-15(2)16(3)7-8-17(15,13(21)12(16)20-23)14(22)19-11-6-4-5-10(18)9-11/h4-6,9,23H,7-8H2,1-3H3,(H,19,22).
What are the key properties of N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 334.80 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6838850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).