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

C16H18BrNO — CID 950516

IUPAC(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1[C@H]2CCC=CCC[C@H]12
InChIInChI=1S/C16H18BrNO/c17-11-7-9-12(10-8-11)18-16(19)15-13-5-3-1-2-4-6-14(13)15/h1-2,7-10,13-15H,3-6H2,(H,18,19)/t13-,14-/m0/s1
InChIKeyNVXYQEIQUDSTGK-KBPBESRZSA-N
MW320.23 g/mol
LogP4.38
Rot. Bonds2

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

(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide (PubChem CID 950516) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide.

Molecular Properties

Compound Name(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
PubChem CID950516
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1[C@H]2CCC=CCC[C@H]12
InChIInChI=1S/C16H18BrNO/c17-11-7-9-12(10-8-11)18-16(19)15-13-5-3-1-2-4-6-14(13)15/h1-2,7-10,13-15H,3-6H2,(H,18,19)/t13-,14-/m0/s1
InChIKeyNVXYQEIQUDSTGK-KBPBESRZSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4Z,8S)-N-(4-fluorophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5415413
(1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7500029
(1R,4Z,8E,12S)-N-(4-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7720013
(1R,4Z,8E,12R)-N-(4-iodophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 11891872
N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 556295
(1R,4Z,8S)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392550
(1R,4Z,8R)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392551
(4Z,8E)-N-(3-bromophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 11836641
N-(4-methoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2832429
(1R,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 6738899
(1R,4Z,8R)-N-(4-ethoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5424959
(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 7348527

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide?
The IUPAC name of (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide (CID 950516) is (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide.
What is the SMILES notation for (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide?
The canonical SMILES for (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide is O=C(Nc1ccc(Br)cc1)C1[C@H]2CCC=CCC[C@H]12.
What is the InChIKey of (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide?
The InChIKey is NVXYQEIQUDSTGK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18BrNO/c17-11-7-9-12(10-8-11)18-16(19)15-13-5-3-1-2-4-6-14(13)15/h1-2,7-10,13-15H,3-6H2,(H,18,19)/t13-,14-/m0/s1.
What are the key properties of (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide?
(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide has a molecular weight of 320.23 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide is sourced from PubChem (CID 950516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).