N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide

C17H21Br2NO2 — CID 142703429

IUPACN-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide
SMILESC=CCOc1cc2c(cc1Br)CCC2(Br)CCNC(=O)CC
InChIInChI=1S/C17H21Br2NO2/c1-3-9-22-15-11-13-12(10-14(15)18)5-6-17(13,19)7-8-20-16(21)4-2/h3,10-11H,1,4-9H2,2H3,(H,20,21)
InChIKeyAZHGSLWKUQPKOY-UHFFFAOYSA-N
MW431.17 g/mol
LogP4.47
Rot. Bonds7

About N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide

N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide (PubChem CID 142703429) has the molecular formula C17H21Br2NO2 and a molecular weight of 431.17 g/mol. Its IUPAC name is N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide
PubChem CID142703429
Molecular FormulaC17H21Br2NO2
Molecular Weight431.17 g/mol
Exact Mass428.99
IUPAC NameN-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide
SMILESC=CCOc1cc2c(cc1Br)CCC2(Br)CCNC(=O)CC
InChIInChI=1S/C17H21Br2NO2/c1-3-9-22-15-11-13-12(10-14(15)18)5-6-17(13,19)7-8-20-16(21)4-2/h3,10-11H,1,4-9H2,2H3,(H,20,21)
InChIKeyAZHGSLWKUQPKOY-UHFFFAOYSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide?
The IUPAC name of N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide (CID 142703429) is N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide.
What is the SMILES notation for N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide?
The canonical SMILES for N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide is C=CCOc1cc2c(cc1Br)CCC2(Br)CCNC(=O)CC.
What is the InChIKey of N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide?
The InChIKey is AZHGSLWKUQPKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NO2/c1-3-9-22-15-11-13-12(10-14(15)18)5-6-17(13,19)7-8-20-16(21)4-2/h3,10-11H,1,4-9H2,2H3,(H,20,21).
What are the key properties of N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide?
N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide has a molecular weight of 431.17 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,5-dibromo-6-prop-2-enoxy-2,3-dihydroinden-1-yl)ethyl]propanamide is sourced from PubChem (CID 142703429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).