(1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

C15H17ClN2O — CID 98048536

IUPAC(1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(N/N=C/c1cccc(Cl)c1)C1[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C15H17ClN2O/c16-11-5-3-4-10(8-11)9-17-18-15(19)14-12-6-1-2-7-13(12)14/h3-5,8-9,12-14H,1-2,6-7H2,(H,18,19)/b17-9+/t12-,13-/m1/s1
InChIKeyOFBYMBUHMQNIGO-SSTXIFODSA-N
MW276.77 g/mol
LogP3.23
Rot. Bonds3

About (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

(1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98048536) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98048536
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name(1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(N/N=C/c1cccc(Cl)c1)C1[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C15H17ClN2O/c16-11-5-3-4-10(8-11)9-17-18-15(19)14-12-6-1-2-7-13(12)14/h3-5,8-9,12-14H,1-2,6-7H2,(H,18,19)/b17-9+/t12-,13-/m1/s1
InChIKeyOFBYMBUHMQNIGO-SSTXIFODSA-N
XLogP3.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 5406214
N-[(2,6-dichlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 5038735
(1R,6R)-N-[(2,4-dichlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 129439417
N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide
CID 21211605
N'-[(Z)-(3-chlorophenyl)methylideneamino]-N-cyclopropyloxamide
CID 9352220
methyl N-[(3-chlorophenyl)methylideneamino]carbamate
CID 909415
(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98104669
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676
N-[(3-chlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832952
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135403161
N-[(E)-(2-hydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135504408
N-[(4-cyanophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 2833020

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (CID 98048536) is (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is O=C(N/N=C/c1cccc(Cl)c1)C1[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is OFBYMBUHMQNIGO-SSTXIFODSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-11-5-3-4-10(8-11)9-17-18-15(19)14-12-6-1-2-7-13(12)14/h3-5,8-9,12-14H,1-2,6-7H2,(H,18,19)/b17-9+/t12-,13-/m1/s1.
What are the key properties of (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
(1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 276.77 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-N-[(E)-(3-chlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98048536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).