CID 174043642

C4H8BN2O — CID 174043642

IUPAC—
SMILESC/N=C/C([B]O)=CN
InChIInChI=1S/C4H8BN2O/c1-7-3-4(2-6)5-8/h2-3,8H,6H2,1H3/b4-2?,7-3+
InChIKeyJQVHRXXMJPZCAH-WHZWGVERSA-N
MW110.93 g/mol
LogP-0.90
Rot. Bonds2

About CID 174043642

CID 174043642 (PubChem CID 174043642) has the molecular formula C4H8BN2O and a molecular weight of 110.93 g/mol.

Molecular Properties

Compound NameCID 174043642
PubChem CID174043642
Molecular FormulaC4H8BN2O
Molecular Weight110.93 g/mol
Exact Mass111.07
IUPAC Name—
SMILESC/N=C/C([B]O)=CN
InChIInChI=1S/C4H8BN2O/c1-7-3-4(2-6)5-8/h2-3,8H,6H2,1H3/b4-2?,7-3+
InChIKeyJQVHRXXMJPZCAH-WHZWGVERSA-N
XLogP-0.90
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.93
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid
CID 88939480
[(Z)-1-amino-3-ethenyliminoprop-1-en-2-yl]boronic acid
CID 147844046
CID 148528659
CID 148528659
(1-Amino-3-methyliminoprop-1-en-2-yl)boronic acid
CID 149128862
CID 154516807
CID 154516807
CID 167368962
CID 167368962
(Z)-2-dimethoxyboranyl-3-ethenyliminoprop-1-en-1-amine
CID 173667558
[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]boronic acid
CID 173704213
3-(Aminomethylimino)prop-1-en-2-ylboronic acid
CID 173932233
CID 174163302
CID 174163302
CID 176580015
CID 176580015
[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]boronic acid
CID 177118864

Frequently Asked Questions

What is the IUPAC name of CID 174043642?
The IUPAC name of CID 174043642 (CID 174043642) is not available.
What is the SMILES notation for CID 174043642?
The canonical SMILES for CID 174043642 is C/N=C/C([B]O)=CN.
What is the InChIKey of CID 174043642?
The InChIKey is JQVHRXXMJPZCAH-WHZWGVERSA-N. The full InChI is InChI=1S/C4H8BN2O/c1-7-3-4(2-6)5-8/h2-3,8H,6H2,1H3/b4-2?,7-3+.
What are the key properties of CID 174043642?
CID 174043642 has a molecular weight of 110.93 g/mol, XLogP of -0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174043642 is sourced from PubChem (CID 174043642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).