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

C18H22N2O3 — CID 6416664

IUPAC(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cccc(NC(=O)C23CCC(C)(/C(=N/O)C2=O)C3(C)C)c1
InChIInChI=1S/C18H22N2O3/c1-11-6-5-7-12(10-11)19-15(22)18-9-8-17(4,16(18,2)3)13(20-23)14(18)21/h5-7,10,23H,8-9H2,1-4H3,(H,19,22)/b20-13+
InChIKeyMZTCOHWVVMPWSD-DEDYPNTBSA-N
MW314.38 g/mol
LogP3.16
Rot. Bonds2

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

(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6416664) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6416664
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cccc(NC(=O)C23CCC(C)(/C(=N/O)C2=O)C3(C)C)c1
InChIInChI=1S/C18H22N2O3/c1-11-6-5-7-12(10-11)19-15(22)18-9-8-17(4,16(18,2)3)13(20-23)14(18)21/h5-7,10,23H,8-9H2,1-4H3,(H,19,22)/b20-13+
InChIKeyMZTCOHWVVMPWSD-DEDYPNTBSA-N
XLogP3.16
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.16
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

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
(1R,3Z,4R)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 50930153
N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838795
4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862420
(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
(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98206889
N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 4730804
(3Z)-N,N-dibenzyl-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416641
1-N-(3-bromophenyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980810
4,7,7-trimethyl-N-(4-nitrophenyl)-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730861

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 6416664) is (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide is Cc1cccc(NC(=O)C23CCC(C)(/C(=N/O)C2=O)C3(C)C)c1.
What is the InChIKey of (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MZTCOHWVVMPWSD-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-6-5-7-12(10-11)19-15(22)18-9-8-17(4,16(18,2)3)13(20-23)14(18)21/h5-7,10,23H,8-9H2,1-4H3,(H,19,22)/b20-13+.
What are the key properties of (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6416664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).