(2,4-dinitrophenyl) pentanoate

C11H12N2O6 — CID 71404931

IUPAC(2,4-dinitrophenyl) pentanoate
SMILESCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-2-3-4-11(14)19-10-6-5-8(12(15)16)7-9(10)13(17)18/h5-7H,2-4H2,1H3
InChIKeyUMAFKYBFJFIDSG-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.60
Rot. Bonds6

About (2,4-dinitrophenyl) pentanoate

(2,4-dinitrophenyl) pentanoate (PubChem CID 71404931) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is (2,4-dinitrophenyl) pentanoate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) pentanoate
PubChem CID71404931
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name(2,4-dinitrophenyl) pentanoate
SMILESCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-2-3-4-11(14)19-10-6-5-8(12(15)16)7-9(10)13(17)18/h5-7H,2-4H2,1H3
InChIKeyUMAFKYBFJFIDSG-UHFFFAOYSA-N
XLogP2.60
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
(2-nitrophenyl) hexadecanoate
CID 4072416
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 624014
(4-nitrophenyl) hexacosanoate
CID 10907416
bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
CID 87546426
(2-ethoxy-6-nitrophenyl) pentanoate
CID 91273218
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) pentanoate?
The IUPAC name of (2,4-dinitrophenyl) pentanoate (CID 71404931) is (2,4-dinitrophenyl) pentanoate.
What is the SMILES notation for (2,4-dinitrophenyl) pentanoate?
The canonical SMILES for (2,4-dinitrophenyl) pentanoate is CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl) pentanoate?
The InChIKey is UMAFKYBFJFIDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-2-3-4-11(14)19-10-6-5-8(12(15)16)7-9(10)13(17)18/h5-7H,2-4H2,1H3.
What are the key properties of (2,4-dinitrophenyl) pentanoate?
(2,4-dinitrophenyl) pentanoate has a molecular weight of 268.22 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) pentanoate is sourced from PubChem (CID 71404931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).