CID 174024110

C12H7BN2O4 — CID 174024110

IUPAC—
SMILES[B]C(C)n1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O
InChIInChI=1S/C12H7BN2O4/c1-4(13)15-11(18)7-2-5-6(3-8(7)12(15)19)10(17)14-9(5)16/h2-4H,1H3,(H,14,16,17)
InChIKeyRVWOTNYQGXLWTF-UHFFFAOYSA-N
MW254.01 g/mol
LogP-0.87
Rot. Bonds1

About CID 174024110

CID 174024110 (PubChem CID 174024110) has the molecular formula C12H7BN2O4 and a molecular weight of 254.01 g/mol.

Molecular Properties

Compound NameCID 174024110
PubChem CID174024110
Molecular FormulaC12H7BN2O4
Molecular Weight254.01 g/mol
Exact Mass254.05
IUPAC Name—
SMILES[B]C(C)n1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O
InChIInChI=1S/C12H7BN2O4/c1-4(13)15-11(18)7-2-5-6(3-8(7)12(15)19)10(17)14-9(5)16/h2-4H,1H3,(H,14,16,17)
InChIKeyRVWOTNYQGXLWTF-UHFFFAOYSA-N
XLogP-0.87
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.01
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174024110?
The IUPAC name of CID 174024110 (CID 174024110) is not available.
What is the SMILES notation for CID 174024110?
The canonical SMILES for CID 174024110 is [B]C(C)n1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O.
What is the InChIKey of CID 174024110?
The InChIKey is RVWOTNYQGXLWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BN2O4/c1-4(13)15-11(18)7-2-5-6(3-8(7)12(15)19)10(17)14-9(5)16/h2-4H,1H3,(H,14,16,17).
What are the key properties of CID 174024110?
CID 174024110 has a molecular weight of 254.01 g/mol, XLogP of -0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174024110 is sourced from PubChem (CID 174024110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).