(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

C16H18N2O3 — CID 98104669

IUPAC(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCO2)C1[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C16H18N2O3/c19-16(15-11-3-1-2-4-12(11)15)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h5-8,11-12,15H,1-4,9H2,(H,18,19)/b17-8-/t11-,12-/m1/s1
InChIKeyDBZYKKHONRXLOZ-WQMPTCCOSA-N
MW286.33 g/mol
LogP2.30
Rot. Bonds3

About (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98104669) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98104669
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCO2)C1[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C16H18N2O3/c19-16(15-11-3-1-2-4-12(11)15)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h5-8,11-12,15H,1-4,9H2,(H,18,19)/b17-8-/t11-,12-/m1/s1
InChIKeyDBZYKKHONRXLOZ-WQMPTCCOSA-N
XLogP2.30
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Related Compounds

(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 40556162
(1R,6S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 5406214
(1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98048536
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
CID 6861405
N-[(E)-(2-hydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135504408
(1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 6894206
N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
CID 3937826
N-[(4-cyanophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 2833020
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(2-hydroxyphenyl)methylideneamino]bicyclo[6.1.0]nonane-9-carboxamide
CID 136914428
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (CID 98104669) is (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is O=C(N/N=C\c1ccc2c(c1)OCO2)C1[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is DBZYKKHONRXLOZ-WQMPTCCOSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-16(15-11-3-1-2-4-12(11)15)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h5-8,11-12,15H,1-4,9H2,(H,18,19)/b17-8-/t11-,12-/m1/s1.
What are the key properties of (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98104669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).