3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione

C17H15Br4N3O2 — CID 139948603

IUPAC3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione
SMILESNc1c(Br)cc(C(=O)CC(N)CC(=O)c2cc(Br)c(N)c(Br)c2)cc1Br
InChIInChI=1S/C17H15Br4N3O2/c18-10-1-7(2-11(19)16(10)23)14(25)5-9(22)6-15(26)8-3-12(20)17(24)13(21)4-8/h1-4,9H,5-6,22-24H2
InChIKeyBMGDGRQKKLSTBP-UHFFFAOYSA-N
MW612.94 g/mol
LogP5.07
Rot. Bonds6

About 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione

3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione (PubChem CID 139948603) has the molecular formula C17H15Br4N3O2 and a molecular weight of 612.94 g/mol. Its IUPAC name is 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione.

Molecular Properties

Compound Name3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione
PubChem CID139948603
Molecular FormulaC17H15Br4N3O2
Molecular Weight612.94 g/mol
Exact Mass608.79
IUPAC Name3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione
SMILESNc1c(Br)cc(C(=O)CC(N)CC(=O)c2cc(Br)c(N)c(Br)c2)cc1Br
InChIInChI=1S/C17H15Br4N3O2/c18-10-1-7(2-11(19)16(10)23)14(25)5-9(22)6-15(26)8-3-12(20)17(24)13(21)4-8/h1-4,9H,5-6,22-24H2
InChIKeyBMGDGRQKKLSTBP-UHFFFAOYSA-N
XLogP5.07
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3,5-dibromophenyl)-2-(methylamino)ethanone
CID 21109899
(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 20871696
(E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide
CID 87826979
1-(4-amino-3-bromo-5-ethylphenyl)-2-(diethylamino)ethanone
CID 163457005
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
4-amino-5-bromobenzene-1,3-dicarboxylic acid
CID 43828796
methyl (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 11545546
1-(3,5-dibromophenyl)-3-methylhexan-1-one
CID 107976668
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
4-amino-3-bromo-5-iodobenzoic acid
CID 57367891

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione?
The IUPAC name of 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione (CID 139948603) is 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione.
What is the SMILES notation for 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione?
The canonical SMILES for 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione is Nc1c(Br)cc(C(=O)CC(N)CC(=O)c2cc(Br)c(N)c(Br)c2)cc1Br.
What is the InChIKey of 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione?
The InChIKey is BMGDGRQKKLSTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br4N3O2/c18-10-1-7(2-11(19)16(10)23)14(25)5-9(22)6-15(26)8-3-12(20)17(24)13(21)4-8/h1-4,9H,5-6,22-24H2.
What are the key properties of 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione?
3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione has a molecular weight of 612.94 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione is sourced from PubChem (CID 139948603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).