ethyl 2-(nitromethyl)pentanoate

C8H15NO4 — CID 135080782

IUPACethyl 2-(nitromethyl)pentanoate
SMILESCCCC(C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C8H15NO4/c1-3-5-7(6-9(11)12)8(10)13-4-2/h7H,3-6H2,1-2H3
InChIKeyYSBDCQRCXWFTMY-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.24
Rot. Bonds6

About ethyl 2-(nitromethyl)pentanoate

ethyl 2-(nitromethyl)pentanoate (PubChem CID 135080782) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl 2-(nitromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(nitromethyl)pentanoate
PubChem CID135080782
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nameethyl 2-(nitromethyl)pentanoate
SMILESCCCC(C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C8H15NO4/c1-3-5-7(6-9(11)12)8(10)13-4-2/h7H,3-6H2,1-2H3
InChIKeyYSBDCQRCXWFTMY-UHFFFAOYSA-N
XLogP1.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(nitromethyl)pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(nitromethyl)pentanoate?
The IUPAC name of ethyl 2-(nitromethyl)pentanoate (CID 135080782) is ethyl 2-(nitromethyl)pentanoate.
What is the SMILES notation for ethyl 2-(nitromethyl)pentanoate?
The canonical SMILES for ethyl 2-(nitromethyl)pentanoate is CCCC(C[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-(nitromethyl)pentanoate?
The InChIKey is YSBDCQRCXWFTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-5-7(6-9(11)12)8(10)13-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(nitromethyl)pentanoate?
ethyl 2-(nitromethyl)pentanoate has a molecular weight of 189.21 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(nitromethyl)pentanoate is sourced from PubChem (CID 135080782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).