CID 87277234

C7H7BN2O2 — CID 87277234

IUPAC—
SMILES[B]c1cc(N=O)c(N)c(OC)c1
InChIInChI=1S/C7H7BN2O2/c1-12-6-3-4(8)2-5(10-11)7(6)9/h2-3H,9H2,1H3
InChIKeyVGXHSCZRIFHZRB-UHFFFAOYSA-N
MW161.96 g/mol
LogP0.47
Rot. Bonds2

About CID 87277234

CID 87277234 (PubChem CID 87277234) has the molecular formula C7H7BN2O2 and a molecular weight of 161.96 g/mol.

Molecular Properties

Compound NameCID 87277234
PubChem CID87277234
Molecular FormulaC7H7BN2O2
Molecular Weight161.96 g/mol
Exact Mass162.06
IUPAC Name—
SMILES[B]c1cc(N=O)c(N)c(OC)c1
InChIInChI=1S/C7H7BN2O2/c1-12-6-3-4(8)2-5(10-11)7(6)9/h2-3H,9H2,1H3
InChIKeyVGXHSCZRIFHZRB-UHFFFAOYSA-N
XLogP0.47
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.96
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87277234?
The IUPAC name of CID 87277234 (CID 87277234) is not available.
What is the SMILES notation for CID 87277234?
The canonical SMILES for CID 87277234 is [B]c1cc(N=O)c(N)c(OC)c1.
What is the InChIKey of CID 87277234?
The InChIKey is VGXHSCZRIFHZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN2O2/c1-12-6-3-4(8)2-5(10-11)7(6)9/h2-3H,9H2,1H3.
What are the key properties of CID 87277234?
CID 87277234 has a molecular weight of 161.96 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87277234 is sourced from PubChem (CID 87277234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).