(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C18H20N2O5 — CID 6416616

IUPAC(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc4c(c3)OCO4)(C(=O)/C1=N\O)C2(C)C
InChIInChI=1S/C18H20N2O5/c1-16(2)17(3)6-7-18(16,14(21)13(17)20-23)15(22)19-10-4-5-11-12(8-10)25-9-24-11/h4-5,8,23H,6-7,9H2,1-3H3,(H,19,22)/b20-13+
InChIKeyNVFGCMVSOBRJES-DEDYPNTBSA-N
MW344.37 g/mol
LogP2.58
Rot. Bonds2

About (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6416616) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6416616
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc4c(c3)OCO4)(C(=O)/C1=N\O)C2(C)C
InChIInChI=1S/C18H20N2O5/c1-16(2)17(3)6-7-18(16,14(21)13(17)20-23)15(22)19-10-4-5-11-12(8-10)25-9-24-11/h4-5,8,23H,6-7,9H2,1-3H3,(H,19,22)/b20-13+
InChIKeyNVFGCMVSOBRJES-DEDYPNTBSA-N
XLogP2.58
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3-hydroxyimino-4,7,7-trimethyl-2-oxo-N-pyridin-4-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 6838804
N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838814
N-(3,5-dichlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838807
N-(3,4-dichlorophenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 5261236
4,7,7-trimethyl-N-(4-nitrophenyl)-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730861
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide
CID 46948137
N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 4730804
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982481
N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919903
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 6416616) is (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc4c(c3)OCO4)(C(=O)/C1=N\O)C2(C)C.
What is the InChIKey of (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is NVFGCMVSOBRJES-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-16(2)17(3)6-7-18(16,14(21)13(17)20-23)15(22)19-10-4-5-11-12(8-10)25-9-24-11/h4-5,8,23H,6-7,9H2,1-3H3,(H,19,22)/b20-13+.
What are the key properties of (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6416616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).