(1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H14Br2ClNO3 — CID 11881075

IUPAC(1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C[C@H]([C@H](Br)[C@@H]2Br)[C@@H]1C(=O)O
InChIInChI=1S/C15H14Br2ClNO3/c16-12-8-5-9(13(12)17)11(15(21)22)10(8)14(20)19-7-3-1-2-6(18)4-7/h1-4,8-13H,5H2,(H,19,20)(H,21,22)/t8-,9+,10-,11+,12-,13+/m1/s1
InChIKeyWKVHFFTUPXLELD-PDWLFKFUSA-N
MW451.54 g/mol
LogP3.77
Rot. Bonds3

About (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11881075) has the molecular formula C15H14Br2ClNO3 and a molecular weight of 451.54 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11881075
Molecular FormulaC15H14Br2ClNO3
Molecular Weight451.54 g/mol
Exact Mass448.90
IUPAC Name(1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C[C@H]([C@H](Br)[C@@H]2Br)[C@@H]1C(=O)O
InChIInChI=1S/C15H14Br2ClNO3/c16-12-8-5-9(13(12)17)11(15(21)22)10(8)14(20)19-7-3-1-2-6(18)4-7/h1-4,8-13H,5H2,(H,19,20)(H,21,22)/t8-,9+,10-,11+,12-,13+/m1/s1
InChIKeyWKVHFFTUPXLELD-PDWLFKFUSA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 880928
(1R,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721168
(1S,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51412176
1-N-(3-chlorophenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140819
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836
(1R,2S,3R,4R)-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308787
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
7-[(3-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 5337762
(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124871709
(1S)-2,2-dichloro-N-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 7900097

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 11881075) is (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C[C@H]([C@H](Br)[C@@H]2Br)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WKVHFFTUPXLELD-PDWLFKFUSA-N. The full InChI is InChI=1S/C15H14Br2ClNO3/c16-12-8-5-9(13(12)17)11(15(21)22)10(8)14(20)19-7-3-1-2-6(18)4-7/h1-4,8-13H,5H2,(H,19,20)(H,21,22)/t8-,9+,10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 451.54 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11881075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).