butyl 4-(2,4-dinitrophenyl)butanoate

C14H18N2O6 — CID 3701633

IUPACbutyl 4-(2,4-dinitrophenyl)butanoate
SMILESCCCCOC(=O)CCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-2-3-9-22-14(17)6-4-5-11-7-8-12(15(18)19)10-13(11)16(20)21/h7-8,10H,2-6,9H2,1H3
InChIKeySQSVONOUJQLKRA-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.17
Rot. Bonds9

About butyl 4-(2,4-dinitrophenyl)butanoate

butyl 4-(2,4-dinitrophenyl)butanoate (PubChem CID 3701633) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is butyl 4-(2,4-dinitrophenyl)butanoate.

Molecular Properties

Compound Namebutyl 4-(2,4-dinitrophenyl)butanoate
PubChem CID3701633
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Namebutyl 4-(2,4-dinitrophenyl)butanoate
SMILESCCCCOC(=O)CCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-2-3-9-22-14(17)6-4-5-11-7-8-12(15(18)19)10-13(11)16(20)21/h7-8,10H,2-6,9H2,1H3
InChIKeySQSVONOUJQLKRA-UHFFFAOYSA-N
XLogP3.17
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,4-dinitrophenyl)butanoate?
The IUPAC name of butyl 4-(2,4-dinitrophenyl)butanoate (CID 3701633) is butyl 4-(2,4-dinitrophenyl)butanoate.
What is the SMILES notation for butyl 4-(2,4-dinitrophenyl)butanoate?
The canonical SMILES for butyl 4-(2,4-dinitrophenyl)butanoate is CCCCOC(=O)CCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of butyl 4-(2,4-dinitrophenyl)butanoate?
The InChIKey is SQSVONOUJQLKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-2-3-9-22-14(17)6-4-5-11-7-8-12(15(18)19)10-13(11)16(20)21/h7-8,10H,2-6,9H2,1H3.
What are the key properties of butyl 4-(2,4-dinitrophenyl)butanoate?
butyl 4-(2,4-dinitrophenyl)butanoate has a molecular weight of 310.31 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2,4-dinitrophenyl)butanoate is sourced from PubChem (CID 3701633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).