CID 50906278

C16H16NO4 — CID 50906278

IUPAC—
SMILESO=C[C@H](OCc1ccccc1)[C@H](C[N+](=O)[O-])[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C16H16NO4/c18-11-16(21-12-13-6-2-1-3-7-13)15(10-17(19)20)14-8-4-5-9-14/h1-9,11,15-16H,10,12H2/t15-,16+/m1/s1
InChIKeyFWTCSSSHXLVTRJ-CVEARBPZSA-N
MW286.31 g/mol
LogP2.07
Rot. Bonds8

About CID 50906278

CID 50906278 (PubChem CID 50906278) has the molecular formula C16H16NO4 and a molecular weight of 286.31 g/mol.

Molecular Properties

Compound NameCID 50906278
PubChem CID50906278
Molecular FormulaC16H16NO4
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name—
SMILESO=C[C@H](OCc1ccccc1)[C@H](C[N+](=O)[O-])[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C16H16NO4/c18-11-16(21-12-13-6-2-1-3-7-13)15(10-17(19)20)14-8-4-5-9-14/h1-9,11,15-16H,10,12H2/t15-,16+/m1/s1
InChIKeyFWTCSSSHXLVTRJ-CVEARBPZSA-N
XLogP2.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 CID 50906278?
The IUPAC name of CID 50906278 (CID 50906278) is not available.
What is the SMILES notation for CID 50906278?
The canonical SMILES for CID 50906278 is O=C[C@H](OCc1ccccc1)[C@H](C[N+](=O)[O-])[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 50906278?
The InChIKey is FWTCSSSHXLVTRJ-CVEARBPZSA-N. The full InChI is InChI=1S/C16H16NO4/c18-11-16(21-12-13-6-2-1-3-7-13)15(10-17(19)20)14-8-4-5-9-14/h1-9,11,15-16H,10,12H2/t15-,16+/m1/s1.
What are the key properties of CID 50906278?
CID 50906278 has a molecular weight of 286.31 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50906278 is sourced from PubChem (CID 50906278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).