CID 46844222

C9H10NO3 — CID 46844222

IUPAC—
SMILESO=CC[C@H](C[N+](=O)[O-])[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C9H10NO3/c11-6-5-9(7-10(12)13)8-3-1-2-4-8/h1-4,6,9H,5,7H2/t9-/m1/s1
InChIKeyYCXNZCWRBVTQCR-SECBINFHSA-N
MW180.18 g/mol
LogP0.87
Rot. Bonds5

About CID 46844222

CID 46844222 (PubChem CID 46844222) has the molecular formula C9H10NO3 and a molecular weight of 180.18 g/mol.

Molecular Properties

Compound NameCID 46844222
PubChem CID46844222
Molecular FormulaC9H10NO3
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name—
SMILESO=CC[C@H](C[N+](=O)[O-])[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C9H10NO3/c11-6-5-9(7-10(12)13)8-3-1-2-4-8/h1-4,6,9H,5,7H2/t9-/m1/s1
InChIKeyYCXNZCWRBVTQCR-SECBINFHSA-N
XLogP0.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 46844222?
The IUPAC name of CID 46844222 (CID 46844222) is not available.
What is the SMILES notation for CID 46844222?
The canonical SMILES for CID 46844222 is O=CC[C@H](C[N+](=O)[O-])[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 46844222?
The InChIKey is YCXNZCWRBVTQCR-SECBINFHSA-N. The full InChI is InChI=1S/C9H10NO3/c11-6-5-9(7-10(12)13)8-3-1-2-4-8/h1-4,6,9H,5,7H2/t9-/m1/s1.
What are the key properties of CID 46844222?
CID 46844222 has a molecular weight of 180.18 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46844222 is sourced from PubChem (CID 46844222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).