bis(3-nitrophenyl) hexanedioate

C18H16N2O8 — CID 139641795

IUPACbis(3-nitrophenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1cccc([N+](=O)[O-])c1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O8/c21-17(27-15-7-3-5-13(11-15)19(23)24)9-1-2-10-18(22)28-16-8-4-6-14(12-16)20(25)26/h3-8,11-12H,1-2,9-10H2
InChIKeyMWMBLVPOGTVWHG-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.57
Rot. Bonds9

About bis(3-nitrophenyl) hexanedioate

bis(3-nitrophenyl) hexanedioate (PubChem CID 139641795) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is bis(3-nitrophenyl) hexanedioate.

Molecular Properties

Compound Namebis(3-nitrophenyl) hexanedioate
PubChem CID139641795
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Namebis(3-nitrophenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1cccc([N+](=O)[O-])c1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O8/c21-17(27-15-7-3-5-13(11-15)19(23)24)9-1-2-10-18(22)28-16-8-4-6-14(12-16)20(25)26/h3-8,11-12H,1-2,9-10H2
InChIKeyMWMBLVPOGTVWHG-UHFFFAOYSA-N
XLogP3.57
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(3-nitrophenyl) hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-nitrophenyl) undec-10-enoate
CID 86208856
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 4813393
2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10075529
(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
(3-nitrophenyl) 2-benzhydryloxyacetate
CID 19020264
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
phenyl 2-(3-nitrophenyl)acetate
CID 86103388

Frequently Asked Questions

What is the IUPAC name of bis(3-nitrophenyl) hexanedioate?
The IUPAC name of bis(3-nitrophenyl) hexanedioate (CID 139641795) is bis(3-nitrophenyl) hexanedioate.
What is the SMILES notation for bis(3-nitrophenyl) hexanedioate?
The canonical SMILES for bis(3-nitrophenyl) hexanedioate is O=C(CCCCC(=O)Oc1cccc([N+](=O)[O-])c1)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of bis(3-nitrophenyl) hexanedioate?
The InChIKey is MWMBLVPOGTVWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c21-17(27-15-7-3-5-13(11-15)19(23)24)9-1-2-10-18(22)28-16-8-4-6-14(12-16)20(25)26/h3-8,11-12H,1-2,9-10H2.
What are the key properties of bis(3-nitrophenyl) hexanedioate?
bis(3-nitrophenyl) hexanedioate has a molecular weight of 388.33 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-nitrophenyl) hexanedioate is sourced from PubChem (CID 139641795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).