CID 173481602

C7H10BN3O2 — CID 173481602

IUPAC—
SMILES[H]/N=C1\NC(=O)N(CCC)C(=O)C1[B]
InChIInChI=1S/C7H10BN3O2/c1-2-3-11-6(12)4(8)5(9)10-7(11)13/h4H,2-3H2,1H3,(H2,9,10,13)
InChIKeyOCAXUEBBIBJANC-UHFFFAOYSA-N
MW178.99 g/mol
LogP-0.12
Rot. Bonds2

About CID 173481602

CID 173481602 (PubChem CID 173481602) has the molecular formula C7H10BN3O2 and a molecular weight of 178.99 g/mol.

Molecular Properties

Compound NameCID 173481602
PubChem CID173481602
Molecular FormulaC7H10BN3O2
Molecular Weight178.99 g/mol
Exact Mass179.09
IUPAC Name—
SMILES[H]/N=C1\NC(=O)N(CCC)C(=O)C1[B]
InChIInChI=1S/C7H10BN3O2/c1-2-3-11-6(12)4(8)5(9)10-7(11)13/h4H,2-3H2,1H3,(H2,9,10,13)
InChIKeyOCAXUEBBIBJANC-UHFFFAOYSA-N
XLogP-0.12
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.99
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173481602?
The IUPAC name of CID 173481602 (CID 173481602) is not available.
What is the SMILES notation for CID 173481602?
The canonical SMILES for CID 173481602 is [H]/N=C1\NC(=O)N(CCC)C(=O)C1[B].
What is the InChIKey of CID 173481602?
The InChIKey is OCAXUEBBIBJANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BN3O2/c1-2-3-11-6(12)4(8)5(9)10-7(11)13/h4H,2-3H2,1H3,(H2,9,10,13).
What are the key properties of CID 173481602?
CID 173481602 has a molecular weight of 178.99 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173481602 is sourced from PubChem (CID 173481602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).