(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide

C17H19BrN2O — CID 7348527

IUPAC(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
SMILESO=C(N/N=C\c1ccc(Br)cc1)C1[C@H]2CC/C=C\CC[C@H]12
InChIInChI=1S/C17H19BrN2O/c18-13-9-7-12(8-10-13)11-19-20-17(21)16-14-5-3-1-2-4-6-15(14)16/h1-2,7-11,14-16H,3-6H2,(H,20,21)/b2-1-,19-11-/t14-,15-/m0/s1
InChIKeyYRDYROPTOFWUKW-VRKTUPMQSA-N
MW347.26 g/mol
LogP3.89
Rot. Bonds3

About (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide

(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide (PubChem CID 7348527) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide.

Molecular Properties

Compound Name(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
PubChem CID7348527
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
SMILESO=C(N/N=C\c1ccc(Br)cc1)C1[C@H]2CC/C=C\CC[C@H]12
InChIInChI=1S/C17H19BrN2O/c18-13-9-7-12(8-10-13)11-19-20-17(21)16-14-5-3-1-2-4-6-15(14)16/h1-2,7-11,14-16H,3-6H2,(H,20,21)/b2-1-,19-11-/t14-,15-/m0/s1
InChIKeyYRDYROPTOFWUKW-VRKTUPMQSA-N
XLogP3.89
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 6738899
N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5022833
(1R,4Z,8R)-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 11914006
N-[(Z)-(4-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5394876
(4Z,8Z)-N-[(E)-(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 56691529
N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 3959146
N-[(4-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 922325
(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 950516
N-[(4-cyanophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 2833020
(3R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-oxopiperidine-3-carboxamide
CID 5403260
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide?
The IUPAC name of (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide (CID 7348527) is (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide.
What is the SMILES notation for (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide?
The canonical SMILES for (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide is O=C(N/N=C\c1ccc(Br)cc1)C1[C@H]2CC/C=C\CC[C@H]12.
What is the InChIKey of (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide?
The InChIKey is YRDYROPTOFWUKW-VRKTUPMQSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-13-9-7-12(8-10-13)11-19-20-17(21)16-14-5-3-1-2-4-6-15(14)16/h1-2,7-11,14-16H,3-6H2,(H,20,21)/b2-1-,19-11-/t14-,15-/m0/s1.
What are the key properties of (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide?
(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide has a molecular weight of 347.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide is sourced from PubChem (CID 7348527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).