2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde

C16H24Br2ClNO2 — CID 161438899

IUPAC2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde
SMILESC=O.CC.Nc1ccc2c(c1)CCC2.O=C(Cl)C(Br)CCBr
InChIInChI=1S/C9H11N.C4H5Br2ClO.C2H6.CH2O/c10-9-5-4-7-2-1-3-8(7)6-9;5-2-1-3(6)4(7)8;2*1-2/h4-6H,1-3,10H2;3H,1-2H2;1-2H3;1H2
InChIKeyVYZWTSBAHGICDY-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.90
Rot. Bonds3

About 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde

2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde (PubChem CID 161438899) has the molecular formula C16H24Br2ClNO2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde.

Molecular Properties

Compound Name2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde
PubChem CID161438899
Molecular FormulaC16H24Br2ClNO2
Molecular Weight457.63 g/mol
Exact Mass454.99
IUPAC Name2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde
SMILESC=O.CC.Nc1ccc2c(c1)CCC2.O=C(Cl)C(Br)CCBr
InChIInChI=1S/C9H11N.C4H5Br2ClO.C2H6.CH2O/c10-9-5-4-7-2-1-3-8(7)6-9;5-2-1-3(6)4(7)8;2*1-2/h4-6H,1-3,10H2;3H,1-2H2;1-2H3;1H2
InChIKeyVYZWTSBAHGICDY-UHFFFAOYSA-N
XLogP4.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde?
The IUPAC name of 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde (CID 161438899) is 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde.
What is the SMILES notation for 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde?
The canonical SMILES for 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde is C=O.CC.Nc1ccc2c(c1)CCC2.O=C(Cl)C(Br)CCBr.
What is the InChIKey of 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde?
The InChIKey is VYZWTSBAHGICDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C4H5Br2ClO.C2H6.CH2O/c10-9-5-4-7-2-1-3-8(7)6-9;5-2-1-3(6)4(7)8;2*1-2/h4-6H,1-3,10H2;3H,1-2H2;1-2H3;1H2.
What are the key properties of 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde?
2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde has a molecular weight of 457.63 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromobutanoyl chloride;2,3-dihydro-1H-inden-5-amine;ethane;formaldehyde is sourced from PubChem (CID 161438899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).