2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione

C21H22Cl2N2O3 — CID 87841001

IUPAC2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione
SMILESNC(Cc1ccccc1)C(=O)C(Cl)C(=O)C(Cl)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C21H22Cl2N2O3/c22-17(19(26)15(24)11-13-7-3-1-4-8-13)21(28)18(23)20(27)16(25)12-14-9-5-2-6-10-14/h1-10,15-18H,11-12,24-25H2
InChIKeyZZGAZUBMJYEUHS-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.05
Rot. Bonds10

About 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione

2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione (PubChem CID 87841001) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione.

Molecular Properties

Compound Name2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione
PubChem CID87841001
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione
SMILESNC(Cc1ccccc1)C(=O)C(Cl)C(=O)C(Cl)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C21H22Cl2N2O3/c22-17(19(26)15(24)11-13-7-3-1-4-8-13)21(28)18(23)20(27)16(25)12-14-9-5-2-6-10-14/h1-10,15-18H,11-12,24-25H2
InChIKeyZZGAZUBMJYEUHS-UHFFFAOYSA-N
XLogP2.05
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;trichlorosilane
CID 158938721
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione?
The IUPAC name of 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione (CID 87841001) is 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione.
What is the SMILES notation for 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione?
The canonical SMILES for 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione is NC(Cc1ccccc1)C(=O)C(Cl)C(=O)C(Cl)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione?
The InChIKey is ZZGAZUBMJYEUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c22-17(19(26)15(24)11-13-7-3-1-4-8-13)21(28)18(23)20(27)16(25)12-14-9-5-2-6-10-14/h1-10,15-18H,11-12,24-25H2.
What are the key properties of 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione?
2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione has a molecular weight of 421.32 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione is sourced from PubChem (CID 87841001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).