CID 89040180

C9H12BN3O2 — CID 89040180

IUPAC—
SMILES[B]N1Cc2cn[nH]c2C(C(=O)OCC)C1
InChIInChI=1S/C9H12BN3O2/c1-2-15-9(14)7-5-13(10)4-6-3-11-12-8(6)7/h3,7H,2,4-5H2,1H3,(H,11,12)
InChIKeyNYHIZTNFSPOCMR-UHFFFAOYSA-N
MW205.03 g/mol
LogP-0.04
Rot. Bonds2

About CID 89040180

CID 89040180 (PubChem CID 89040180) has the molecular formula C9H12BN3O2 and a molecular weight of 205.03 g/mol.

Molecular Properties

Compound NameCID 89040180
PubChem CID89040180
Molecular FormulaC9H12BN3O2
Molecular Weight205.03 g/mol
Exact Mass205.10
IUPAC Name—
SMILES[B]N1Cc2cn[nH]c2C(C(=O)OCC)C1
InChIInChI=1S/C9H12BN3O2/c1-2-15-9(14)7-5-13(10)4-6-3-11-12-8(6)7/h3,7H,2,4-5H2,1H3,(H,11,12)
InChIKeyNYHIZTNFSPOCMR-UHFFFAOYSA-N
XLogP-0.04
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.03
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 89040180?
The IUPAC name of CID 89040180 (CID 89040180) is not available.
What is the SMILES notation for CID 89040180?
The canonical SMILES for CID 89040180 is [B]N1Cc2cn[nH]c2C(C(=O)OCC)C1.
What is the InChIKey of CID 89040180?
The InChIKey is NYHIZTNFSPOCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN3O2/c1-2-15-9(14)7-5-13(10)4-6-3-11-12-8(6)7/h3,7H,2,4-5H2,1H3,(H,11,12).
What are the key properties of CID 89040180?
CID 89040180 has a molecular weight of 205.03 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89040180 is sourced from PubChem (CID 89040180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).