diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)

C18H20Br2N2O4 — CID 139145618

IUPACdiazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
SMILESO=C([O-])/C=C/c1cccc(Br)c1.O=C([O-])/C=C/c1cccc(Br)c1.[NH4+].[NH4+]
InChIInChI=1S/2C9H7BrO2.2H3N/c2*10-8-3-1-2-7(6-8)4-5-9(11)12;;/h2*1-6H,(H,11,12);2*1H3/b2*5-4+;;
InChIKeyLUBCWXBGYLOGEU-IETIOSNCSA-N
MW488.18 g/mol
LogP3.18
Rot. Bonds4

About diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)

diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate) (PubChem CID 139145618) has the molecular formula C18H20Br2N2O4 and a molecular weight of 488.18 g/mol. Its IUPAC name is diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate).

Molecular Properties

Compound Namediazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
PubChem CID139145618
Molecular FormulaC18H20Br2N2O4
Molecular Weight488.18 g/mol
Exact Mass485.98
IUPAC Namediazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
SMILESO=C([O-])/C=C/c1cccc(Br)c1.O=C([O-])/C=C/c1cccc(Br)c1.[NH4+].[NH4+]
InChIInChI=1S/2C9H7BrO2.2H3N/c2*10-8-3-1-2-7(6-8)4-5-9(11)12;;/h2*1-6H,(H,11,12);2*1H3/b2*5-4+;;
InChIKeyLUBCWXBGYLOGEU-IETIOSNCSA-N
XLogP3.18
TPSA153.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
3-(3-fluorophenyl)prop-2-enoate
CID 53448593
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801

Frequently Asked Questions

What is the IUPAC name of diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)?
The IUPAC name of diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate) (CID 139145618) is diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate).
What is the SMILES notation for diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)?
The canonical SMILES for diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate) is O=C([O-])/C=C/c1cccc(Br)c1.O=C([O-])/C=C/c1cccc(Br)c1.[NH4+].[NH4+].
What is the InChIKey of diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)?
The InChIKey is LUBCWXBGYLOGEU-IETIOSNCSA-N. The full InChI is InChI=1S/2C9H7BrO2.2H3N/c2*10-8-3-1-2-7(6-8)4-5-9(11)12;;/h2*1-6H,(H,11,12);2*1H3/b2*5-4+;;.
What are the key properties of diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)?
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate) has a molecular weight of 488.18 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate) is sourced from PubChem (CID 139145618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).