N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide

C11H11BrClNO2 — CID 167888581

IUPACN-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
SMILESO=C(CCl)N[C@H]1CCOc2ccc(Br)cc21
InChIInChI=1S/C11H11BrClNO2/c12-7-1-2-10-8(5-7)9(3-4-16-10)14-11(15)6-13/h1-2,5,9H,3-4,6H2,(H,14,15)/t9-/m0/s1
InChIKeyKXADROLJRAFCCN-VIFPVBQESA-N
MW304.57 g/mol
LogP2.63
Rot. Bonds2

About N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide

N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide (PubChem CID 167888581) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
PubChem CID167888581
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC NameN-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
SMILESO=C(CCl)N[C@H]1CCOc2ccc(Br)cc21
InChIInChI=1S/C11H11BrClNO2/c12-7-1-2-10-8(5-7)9(3-4-16-10)14-11(15)6-13/h1-2,5,9H,3-4,6H2,(H,14,15)/t9-/m0/s1
InChIKeyKXADROLJRAFCCN-VIFPVBQESA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide?
The IUPAC name of N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide (CID 167888581) is N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide.
What is the SMILES notation for N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide?
The canonical SMILES for N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide is O=C(CCl)N[C@H]1CCOc2ccc(Br)cc21.
What is the InChIKey of N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide?
The InChIKey is KXADROLJRAFCCN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrClNO2/c12-7-1-2-10-8(5-7)9(3-4-16-10)14-11(15)6-13/h1-2,5,9H,3-4,6H2,(H,14,15)/t9-/m0/s1.
What are the key properties of N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide?
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide has a molecular weight of 304.57 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide is sourced from PubChem (CID 167888581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).