zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)

C22H32N6O8Zn — CID 139087845

IUPACzinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)
SMILESNCCCN.NCCCN.O=C([O-])Cc1ccc([N+](=O)[O-])cc1.O=C([O-])Cc1ccc([N+](=O)[O-])cc1.[Zn+2]
InChIInChI=1S/2C8H7NO4.2C3H10N2.Zn/c2*10-8(11)5-6-1-3-7(4-2-6)9(12)13;2*4-2-1-3-5;/h2*1-4H,5H2,(H,10,11);2*1-5H2;/q;;;;+2/p-2
InChIKeyRLKSMDMXXBHSAL-UHFFFAOYSA-L
MW573.92 g/mol
LogP-1.64
Rot. Bonds10

About zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)

zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine) (PubChem CID 139087845) has the molecular formula C22H32N6O8Zn and a molecular weight of 573.92 g/mol. Its IUPAC name is zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine).

Molecular Properties

Compound Namezinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)
PubChem CID139087845
Molecular FormulaC22H32N6O8Zn
Molecular Weight573.92 g/mol
Exact Mass572.16
IUPAC Namezinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)
SMILESNCCCN.NCCCN.O=C([O-])Cc1ccc([N+](=O)[O-])cc1.O=C([O-])Cc1ccc([N+](=O)[O-])cc1.[Zn+2]
InChIInChI=1S/2C8H7NO4.2C3H10N2.Zn/c2*10-8(11)5-6-1-3-7(4-2-6)9(12)13;2*4-2-1-3-5;/h2*1-4H,5H2,(H,10,11);2*1-5H2;/q;;;;+2/p-2
InChIKeyRLKSMDMXXBHSAL-UHFFFAOYSA-L
XLogP-1.64
TPSA270.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.92
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium 2-(4-nitrophenyl)acetate
CID 15261201
2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate
CID 175076567
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
3-(4-nitrophenyl)propanoate
CID 6923582
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
nitric acid;[2-(4-nitrophenyl)acetyl]azanide;yttrium
CID 58164995
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
CID 82180233
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)?
The IUPAC name of zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine) (CID 139087845) is zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine).
What is the SMILES notation for zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)?
The canonical SMILES for zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine) is NCCCN.NCCCN.O=C([O-])Cc1ccc([N+](=O)[O-])cc1.O=C([O-])Cc1ccc([N+](=O)[O-])cc1.[Zn+2].
What is the InChIKey of zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)?
The InChIKey is RLKSMDMXXBHSAL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H7NO4.2C3H10N2.Zn/c2*10-8(11)5-6-1-3-7(4-2-6)9(12)13;2*4-2-1-3-5;/h2*1-4H,5H2,(H,10,11);2*1-5H2;/q;;;;+2/p-2.
What are the key properties of zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)?
zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine) has a molecular weight of 573.92 g/mol, XLogP of -1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine) is sourced from PubChem (CID 139087845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).