(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide

C14H15BrINO — CID 98753327

IUPAC(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cc(Br)ccc1I)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H15BrINO/c15-10-3-4-12(16)13(7-10)17-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)/t8-,9-,11+/m0/s1
InChIKeyXAUIUHANTJPYFV-ATZCPNFKSA-N
MW420.09 g/mol
LogP4.43
Rot. Bonds2

About (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98753327) has the molecular formula C14H15BrINO and a molecular weight of 420.09 g/mol. Its IUPAC name is (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98753327
Molecular FormulaC14H15BrINO
Molecular Weight420.09 g/mol
Exact Mass418.94
IUPAC Name(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cc(Br)ccc1I)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H15BrINO/c15-10-3-4-12(16)13(7-10)17-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)/t8-,9-,11+/m0/s1
InChIKeyXAUIUHANTJPYFV-ATZCPNFKSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R)-N-(2-bromophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6952490
N-(2-bromo-5-fluorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 103753355
3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
CID 107812376
(1S,2R,4S)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7117228
(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6974886
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067
N-(2-chlorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 4069270
N-[2-(bromomethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 113274446
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183
N-(3-hydroxy-2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64793995
N-(2-carbamoylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2853331
(1S,2R,4S)-N-(2-ethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7448839

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 98753327) is (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cc(Br)ccc1I)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XAUIUHANTJPYFV-ATZCPNFKSA-N. The full InChI is InChI=1S/C14H15BrINO/c15-10-3-4-12(16)13(7-10)17-14(18)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)/t8-,9-,11+/m0/s1.
What are the key properties of (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 420.09 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98753327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).