CID 101407841

C6H8N3O3 — CID 101407841

IUPAC—
SMILESN[C@@]([O])(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H8N3O3/c7-6(12,5(10)11)1-4-2-8-3-9-4/h2-3H,1,7H2,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKeyQTPLPVONLVBJMI-ZCFIWIBFSA-N
MW170.15 g/mol
LogP-0.88
Rot. Bonds3

About CID 101407841

CID 101407841 (PubChem CID 101407841) has the molecular formula C6H8N3O3 and a molecular weight of 170.15 g/mol.

Molecular Properties

Compound NameCID 101407841
PubChem CID101407841
Molecular FormulaC6H8N3O3
Molecular Weight170.15 g/mol
Exact Mass170.06
IUPAC Name—
SMILESN[C@@]([O])(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H8N3O3/c7-6(12,5(10)11)1-4-2-8-3-9-4/h2-3H,1,7H2,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKeyQTPLPVONLVBJMI-ZCFIWIBFSA-N
XLogP-0.88
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.15
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101407841?
The IUPAC name of CID 101407841 (CID 101407841) is not available.
What is the SMILES notation for CID 101407841?
The canonical SMILES for CID 101407841 is N[C@@]([O])(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of CID 101407841?
The InChIKey is QTPLPVONLVBJMI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H8N3O3/c7-6(12,5(10)11)1-4-2-8-3-9-4/h2-3H,1,7H2,(H,8,9)(H,10,11)/t6-/m1/s1.
What are the key properties of CID 101407841?
CID 101407841 has a molecular weight of 170.15 g/mol, XLogP of -0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101407841 is sourced from PubChem (CID 101407841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).