3,4-diethylphthalic acid;tris(nitric acid)

C12H17N3O13 — CID 173079536

IUPAC3,4-diethylphthalic acid;tris(nitric acid)
SMILESCCc1ccc(C(=O)O)c(C(=O)O)c1CC.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C12H14O4.3HNO3/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;3*2-1(3)4/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);3*(H,2,3,4)
InChIKeyCVOCEXWXHPZQIX-UHFFFAOYSA-N
MW411.28 g/mol
LogP1.16
Rot. Bonds4

About 3,4-diethylphthalic acid;tris(nitric acid)

3,4-diethylphthalic acid;tris(nitric acid) (PubChem CID 173079536) has the molecular formula C12H17N3O13 and a molecular weight of 411.28 g/mol. Its IUPAC name is 3,4-diethylphthalic acid;tris(nitric acid).

Molecular Properties

Compound Name3,4-diethylphthalic acid;tris(nitric acid)
PubChem CID173079536
Molecular FormulaC12H17N3O13
Molecular Weight411.28 g/mol
Exact Mass411.08
IUPAC Name3,4-diethylphthalic acid;tris(nitric acid)
SMILESCCc1ccc(C(=O)O)c(C(=O)O)c1CC.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C12H14O4.3HNO3/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;3*2-1(3)4/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);3*(H,2,3,4)
InChIKeyCVOCEXWXHPZQIX-UHFFFAOYSA-N
XLogP1.16
TPSA264.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,4-diethylphthalic acid;tris(nitric acid) 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

3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531
4-ethyl-3-pentadecylphthalic acid
CID 69473605
6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
CID 172843496
disodium;3,4-diethylphthalate
CID 140970189
3,5-diethyl-4-methylphthalic acid
CID 87702894
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
CID 141386478
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid
CID 173280143
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
(2-benzoyl-3,4-diethylphenyl)-phenylmethanone
CID 175879744

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylphthalic acid;tris(nitric acid)?
The IUPAC name of 3,4-diethylphthalic acid;tris(nitric acid) (CID 173079536) is 3,4-diethylphthalic acid;tris(nitric acid).
What is the SMILES notation for 3,4-diethylphthalic acid;tris(nitric acid)?
The canonical SMILES for 3,4-diethylphthalic acid;tris(nitric acid) is CCc1ccc(C(=O)O)c(C(=O)O)c1CC.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of 3,4-diethylphthalic acid;tris(nitric acid)?
The InChIKey is CVOCEXWXHPZQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.3HNO3/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;3*2-1(3)4/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);3*(H,2,3,4).
What are the key properties of 3,4-diethylphthalic acid;tris(nitric acid)?
3,4-diethylphthalic acid;tris(nitric acid) has a molecular weight of 411.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylphthalic acid;tris(nitric acid) is sourced from PubChem (CID 173079536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).