CID 138981955

C13H13N4O — CID 138981955

IUPAC—
SMILES[CH]=C1CN(c2ccccc2)C(=O)C1(C)CN=[N+]=[N-]
InChIInChI=1S/C13H13N4O/c1-10-8-17(11-6-4-3-5-7-11)12(18)13(10,2)9-15-16-14/h1,3-7H,8-9H2,2H3
InChIKeyMJQDZACAXYHPCB-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.71
Rot. Bonds3

About CID 138981955

CID 138981955 (PubChem CID 138981955) has the molecular formula C13H13N4O and a molecular weight of 241.27 g/mol.

Molecular Properties

Compound NameCID 138981955
PubChem CID138981955
Molecular FormulaC13H13N4O
Molecular Weight241.27 g/mol
Exact Mass241.11
IUPAC Name—
SMILES[CH]=C1CN(c2ccccc2)C(=O)C1(C)CN=[N+]=[N-]
InChIInChI=1S/C13H13N4O/c1-10-8-17(11-6-4-3-5-7-11)12(18)13(10,2)9-15-16-14/h1,3-7H,8-9H2,2H3
InChIKeyMJQDZACAXYHPCB-UHFFFAOYSA-N
XLogP2.71
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 138981955?
The IUPAC name of CID 138981955 (CID 138981955) is not available.
What is the SMILES notation for CID 138981955?
The canonical SMILES for CID 138981955 is [CH]=C1CN(c2ccccc2)C(=O)C1(C)CN=[N+]=[N-].
What is the InChIKey of CID 138981955?
The InChIKey is MJQDZACAXYHPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N4O/c1-10-8-17(11-6-4-3-5-7-11)12(18)13(10,2)9-15-16-14/h1,3-7H,8-9H2,2H3.
What are the key properties of CID 138981955?
CID 138981955 has a molecular weight of 241.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138981955 is sourced from PubChem (CID 138981955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).