(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

C17H20INO — CID 7366961

IUPAC(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(I)cc1)C2
InChIInChI=1S/C17H20INO/c1-11-16(2,3)12-8-9-17(11,10-12)15(20)19-14-6-4-13(18)5-7-14/h4-7,12H,1,8-10H2,2-3H3,(H,19,20)/t12-,17-/m0/s1
InChIKeyFROGBKVYYFNXES-SJCJKPOMSA-N
MW381.26 g/mol
LogP4.61
Rot. Bonds2

About (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 7366961) has the molecular formula C17H20INO and a molecular weight of 381.26 g/mol. Its IUPAC name is (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
PubChem CID7366961
Molecular FormulaC17H20INO
Molecular Weight381.26 g/mol
Exact Mass381.06
IUPAC Name(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(I)cc1)C2
InChIInChI=1S/C17H20INO/c1-11-16(2,3)12-8-9-17(11,10-12)15(20)19-14-6-4-13(18)5-7-14/h4-7,12H,1,8-10H2,2-3H3,(H,19,20)/t12-,17-/m0/s1
InChIKeyFROGBKVYYFNXES-SJCJKPOMSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (CID 7366961) is (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(I)cc1)C2.
What is the InChIKey of (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is FROGBKVYYFNXES-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H20INO/c1-11-16(2,3)12-8-9-17(11,10-12)15(20)19-14-6-4-13(18)5-7-14/h4-7,12H,1,8-10H2,2-3H3,(H,19,20)/t12-,17-/m0/s1.
What are the key properties of (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 381.26 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 7366961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).