CID 177033908

C9H7BN4O2 — CID 177033908

IUPAC—
SMILES[B]c1cnc(-n2cc(C(=O)OC)cn2)nc1
InChIInChI=1S/C9H7BN4O2/c1-16-8(15)6-2-13-14(5-6)9-11-3-7(10)4-12-9/h2-5H,1H3
InChIKeyGJRHARNMFZVUPG-UHFFFAOYSA-N
MW213.99 g/mol
LogP-0.76
Rot. Bonds2

About CID 177033908

CID 177033908 (PubChem CID 177033908) has the molecular formula C9H7BN4O2 and a molecular weight of 213.99 g/mol.

Molecular Properties

Compound NameCID 177033908
PubChem CID177033908
Molecular FormulaC9H7BN4O2
Molecular Weight213.99 g/mol
Exact Mass214.07
IUPAC Name—
SMILES[B]c1cnc(-n2cc(C(=O)OC)cn2)nc1
InChIInChI=1S/C9H7BN4O2/c1-16-8(15)6-2-13-14(5-6)9-11-3-7(10)4-12-9/h2-5H,1H3
InChIKeyGJRHARNMFZVUPG-UHFFFAOYSA-N
XLogP-0.76
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.99
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 177033908?
The IUPAC name of CID 177033908 (CID 177033908) is not available.
What is the SMILES notation for CID 177033908?
The canonical SMILES for CID 177033908 is [B]c1cnc(-n2cc(C(=O)OC)cn2)nc1.
What is the InChIKey of CID 177033908?
The InChIKey is GJRHARNMFZVUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BN4O2/c1-16-8(15)6-2-13-14(5-6)9-11-3-7(10)4-12-9/h2-5H,1H3.
What are the key properties of CID 177033908?
CID 177033908 has a molecular weight of 213.99 g/mol, XLogP of -0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177033908 is sourced from PubChem (CID 177033908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).