(1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C17H21BrN2O — CID 98084880

IUPAC(1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC/C(=N/NC(=O)[C@H]1[C@H]2CCCC[C@@]21C)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O/c1-11(12-6-8-13(18)9-7-12)19-20-16(21)15-14-5-3-4-10-17(14,15)2/h6-9,14-15H,3-5,10H2,1-2H3,(H,20,21)/b19-11-/t14-,15-,17+/m1/s1
InChIKeyOXJOAEKUJZHJBA-MRXYOOKOSA-N
MW349.27 g/mol
LogP4.12
Rot. Bonds3

About (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98084880) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98084880
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name(1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC/C(=N/NC(=O)[C@H]1[C@H]2CCCC[C@@]21C)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O/c1-11(12-6-8-13(18)9-7-12)19-20-16(21)15-14-5-3-4-10-17(14,15)2/h6-9,14-15H,3-5,10H2,1-2H3,(H,20,21)/b19-11-/t14-,15-,17+/m1/s1
InChIKeyOXJOAEKUJZHJBA-MRXYOOKOSA-N
XLogP4.12
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98084880) is (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C/C(=N/NC(=O)[C@H]1[C@H]2CCCC[C@@]21C)c1ccc(Br)cc1.
What is the InChIKey of (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is OXJOAEKUJZHJBA-MRXYOOKOSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-11(12-6-8-13(18)9-7-12)19-20-16(21)15-14-5-3-4-10-17(14,15)2/h6-9,14-15H,3-5,10H2,1-2H3,(H,20,21)/b19-11-/t14-,15-,17+/m1/s1.
What are the key properties of (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 349.27 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98084880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).