CID 21115001

C9H7NO2 — CID 21115001

IUPAC—
SMILESO=[C]Cc1cccc(C[C]=O)n1
InChIInChI=1S/C9H7NO2/c11-6-4-8-2-1-3-9(10-8)5-7-12/h1-3H,4-5H2
InChIKeySXNSNPYBKVGSKN-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.39
Rot. Bonds4

About CID 21115001

CID 21115001 (PubChem CID 21115001) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol.

Molecular Properties

Compound NameCID 21115001
PubChem CID21115001
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name—
SMILESO=[C]Cc1cccc(C[C]=O)n1
InChIInChI=1S/C9H7NO2/c11-6-4-8-2-1-3-9(10-8)5-7-12/h1-3H,4-5H2
InChIKeySXNSNPYBKVGSKN-UHFFFAOYSA-N
XLogP0.39
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 21115001?
The IUPAC name of CID 21115001 (CID 21115001) is not available.
What is the SMILES notation for CID 21115001?
The canonical SMILES for CID 21115001 is O=[C]Cc1cccc(C[C]=O)n1.
What is the InChIKey of CID 21115001?
The InChIKey is SXNSNPYBKVGSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-6-4-8-2-1-3-9(10-8)5-7-12/h1-3H,4-5H2.
What are the key properties of CID 21115001?
CID 21115001 has a molecular weight of 161.16 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21115001 is sourced from PubChem (CID 21115001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).