CID 19104389

C4H2BN4O2 — CID 19104389

IUPAC—
SMILESN#C[B]n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C4H2BN4O2/c6-3-5-8-2-1-7-4(8)9(10)11/h1-2H
InChIKeyHHDNPZDSFSHRTJ-UHFFFAOYSA-N
MW148.90 g/mol
LogP-0.26
Rot. Bonds2

About CID 19104389

CID 19104389 (PubChem CID 19104389) has the molecular formula C4H2BN4O2 and a molecular weight of 148.90 g/mol.

Molecular Properties

Compound NameCID 19104389
PubChem CID19104389
Molecular FormulaC4H2BN4O2
Molecular Weight148.90 g/mol
Exact Mass149.03
IUPAC Name—
SMILESN#C[B]n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C4H2BN4O2/c6-3-5-8-2-1-7-4(8)9(10)11/h1-2H
InChIKeyHHDNPZDSFSHRTJ-UHFFFAOYSA-N
XLogP-0.26
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.90
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 19104389?
The IUPAC name of CID 19104389 (CID 19104389) is not available.
What is the SMILES notation for CID 19104389?
The canonical SMILES for CID 19104389 is N#C[B]n1ccnc1[N+](=O)[O-].
What is the InChIKey of CID 19104389?
The InChIKey is HHDNPZDSFSHRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BN4O2/c6-3-5-8-2-1-7-4(8)9(10)11/h1-2H.
What are the key properties of CID 19104389?
CID 19104389 has a molecular weight of 148.90 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19104389 is sourced from PubChem (CID 19104389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).