N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide

C21H25BrN2O — CID 3959146

IUPACN-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
SMILESO=C(NN=Cc1ccccc1Br)C1C2CCC=CCCC=CCCC21
InChIInChI=1S/C21H25BrN2O/c22-19-14-10-9-11-16(19)15-23-24-21(25)20-17-12-7-5-3-1-2-4-6-8-13-18(17)20/h3-6,9-11,14-15,17-18,20H,1-2,7-8,12-13H2,(H,24,25)
InChIKeyCXSVWIBMCMBREG-UHFFFAOYSA-N
MW401.35 g/mol
LogP5.23
Rot. Bonds3

About N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide

N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide (PubChem CID 3959146) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
PubChem CID3959146
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC NameN-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
SMILESO=C(NN=Cc1ccccc1Br)C1C2CCC=CCCC=CCCC21
InChIInChI=1S/C21H25BrN2O/c22-19-14-10-9-11-16(19)15-23-24-21(25)20-17-12-7-5-3-1-2-4-6-8-13-18(17)20/h3-6,9-11,14-15,17-18,20H,1-2,7-8,12-13H2,(H,24,25)
InChIKeyCXSVWIBMCMBREG-UHFFFAOYSA-N
XLogP5.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 55.23
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

(4Z,8Z)-N-[(E)-(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 56691529
(1R,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 6738899
N-[(Z)-(2-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 6079987
(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 7348527
N-[(E)-(2-hydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135504408
N-[(2-hydroxyphenyl)methylideneamino]bicyclo[6.1.0]nonane-9-carboxamide
CID 136914428
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135403161
N-[(E)-1H-indol-3-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135646971
(1R,6R)-N-[(2-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 129431796
(1R,6S)-N-[(E)-1H-indol-3-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135733521
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide (CID 3959146) is N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide is O=C(NN=Cc1ccccc1Br)C1C2CCC=CCCC=CCCC21.
What is the InChIKey of N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The InChIKey is CXSVWIBMCMBREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c22-19-14-10-9-11-16(19)15-23-24-21(25)20-17-12-7-5-3-1-2-4-6-8-13-18(17)20/h3-6,9-11,14-15,17-18,20H,1-2,7-8,12-13H2,(H,24,25).
What are the key properties of N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide has a molecular weight of 401.35 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide is sourced from PubChem (CID 3959146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).