N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide

C10H13Cl2NO — CID 6929386

IUPACN-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide
SMILESCN(C(=O)C(Cl)Cl)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C10H13Cl2NO/c1-13(10(14)9(11)12)8-5-6-2-3-7(8)4-6/h2-3,6-9H,4-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyMNFCRBQNMFDHJA-BIIVOSGPSA-N
MW234.13 g/mol
LogP2.21
Rot. Bonds2

About N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide

N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide (PubChem CID 6929386) has the molecular formula C10H13Cl2NO and a molecular weight of 234.13 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide
PubChem CID6929386
Molecular FormulaC10H13Cl2NO
Molecular Weight234.13 g/mol
Exact Mass233.04
IUPAC NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide
SMILESCN(C(=O)C(Cl)Cl)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C10H13Cl2NO/c1-13(10(14)9(11)12)8-5-6-2-3-7(8)4-6/h2-3,6-9H,4-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyMNFCRBQNMFDHJA-BIIVOSGPSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide?
The IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide (CID 6929386) is N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide?
The canonical SMILES for N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide is CN(C(=O)C(Cl)Cl)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide?
The InChIKey is MNFCRBQNMFDHJA-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H13Cl2NO/c1-13(10(14)9(11)12)8-5-6-2-3-7(8)4-6/h2-3,6-9H,4-5H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide?
N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide has a molecular weight of 234.13 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide is sourced from PubChem (CID 6929386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).