N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide

C16H16BrN5O — CID 99794203

IUPACN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide
SMILESO=C(NC[C@H]1C[C@@H]2C=C[C@@H]1C2)c1cc(-n2cnnn2)ccc1Br
InChIInChI=1S/C16H16BrN5O/c17-15-4-3-13(22-9-19-20-21-22)7-14(15)16(23)18-8-12-6-10-1-2-11(12)5-10/h1-4,7,9-12H,5-6,8H2,(H,18,23)/t10-,11-,12-/m1/s1
InChIKeyKAGUJKLJYYBMKS-IJLUTSLNSA-N
MW374.24 g/mol
LogP2.37
Rot. Bonds4

About N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide

N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide (PubChem CID 99794203) has the molecular formula C16H16BrN5O and a molecular weight of 374.24 g/mol. Its IUPAC name is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide
PubChem CID99794203
Molecular FormulaC16H16BrN5O
Molecular Weight374.24 g/mol
Exact Mass373.05
IUPAC NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide
SMILESO=C(NC[C@H]1C[C@@H]2C=C[C@@H]1C2)c1cc(-n2cnnn2)ccc1Br
InChIInChI=1S/C16H16BrN5O/c17-15-4-3-13(22-9-19-20-21-22)7-14(15)16(23)18-8-12-6-10-1-2-11(12)5-10/h1-4,7,9-12H,5-6,8H2,(H,18,23)/t10-,11-,12-/m1/s1
InChIKeyKAGUJKLJYYBMKS-IJLUTSLNSA-N
XLogP2.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-chloro-5-(tetrazol-1-yl)benzamide
CID 99794196
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731798
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731800
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(tetrazol-1-yl)aniline
CID 43781128
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(tetrazol-1-yl)benzamide
CID 120945715
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-chlorobenzamide
CID 3931382
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-3-(tetrazol-1-yl)aniline
CID 43789577
(2R)-N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 99797044
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 98886141
2-chloro-N-(2-methylpropyl)-5-(tetrazol-1-yl)benzamide
CID 42582450
(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 91640900
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
CID 99794880

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide (CID 99794203) is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide is O=C(NC[C@H]1C[C@@H]2C=C[C@@H]1C2)c1cc(-n2cnnn2)ccc1Br.
What is the InChIKey of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide?
The InChIKey is KAGUJKLJYYBMKS-IJLUTSLNSA-N. The full InChI is InChI=1S/C16H16BrN5O/c17-15-4-3-13(22-9-19-20-21-22)7-14(15)16(23)18-8-12-6-10-1-2-11(12)5-10/h1-4,7,9-12H,5-6,8H2,(H,18,23)/t10-,11-,12-/m1/s1.
What are the key properties of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide?
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide has a molecular weight of 374.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-bromo-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 99794203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).