CID 58747656

C8H15N2O4 — CID 58747656

IUPAC—
SMILESCC1(C)CCC(C)(CO[N+](=O)[O-])N1[O]
InChIInChI=1S/C8H15N2O4/c1-7(2)4-5-8(3,9(7)11)6-14-10(12)13/h4-6H2,1-3H3
InChIKeyJLMLCTPYEOQTCK-UHFFFAOYSA-N
MW203.22 g/mol
LogP1.17
Rot. Bonds3

About CID 58747656

CID 58747656 (PubChem CID 58747656) has the molecular formula C8H15N2O4 and a molecular weight of 203.22 g/mol.

Molecular Properties

Compound NameCID 58747656
PubChem CID58747656
Molecular FormulaC8H15N2O4
Molecular Weight203.22 g/mol
Exact Mass203.10
IUPAC Name—
SMILESCC1(C)CCC(C)(CO[N+](=O)[O-])N1[O]
InChIInChI=1S/C8H15N2O4/c1-7(2)4-5-8(3,9(7)11)6-14-10(12)13/h4-6H2,1-3H3
InChIKeyJLMLCTPYEOQTCK-UHFFFAOYSA-N
XLogP1.17
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 51.17
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 58747656?
The IUPAC name of CID 58747656 (CID 58747656) is not available.
What is the SMILES notation for CID 58747656?
The canonical SMILES for CID 58747656 is CC1(C)CCC(C)(CO[N+](=O)[O-])N1[O].
What is the InChIKey of CID 58747656?
The InChIKey is JLMLCTPYEOQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O4/c1-7(2)4-5-8(3,9(7)11)6-14-10(12)13/h4-6H2,1-3H3.
What are the key properties of CID 58747656?
CID 58747656 has a molecular weight of 203.22 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58747656 is sourced from PubChem (CID 58747656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).