CID 154516807

C4H7BN2 — CID 154516807

IUPAC—
SMILES[B]C(=CN)/C=N/C
InChIInChI=1S/C4H7BN2/c1-7-3-4(5)2-6/h2-3H,6H2,1H3/b4-2?,7-3+
InChIKeyCLOKKIQILSGKIH-WHZWGVERSA-N
MW93.93 g/mol
LogP-0.34
Rot. Bonds1

About CID 154516807

CID 154516807 (PubChem CID 154516807) has the molecular formula C4H7BN2 and a molecular weight of 93.93 g/mol.

Molecular Properties

Compound NameCID 154516807
PubChem CID154516807
Molecular FormulaC4H7BN2
Molecular Weight93.93 g/mol
Exact Mass94.07
IUPAC Name—
SMILES[B]C(=CN)/C=N/C
InChIInChI=1S/C4H7BN2/c1-7-3-4(5)2-6/h2-3H,6H2,1H3/b4-2?,7-3+
InChIKeyCLOKKIQILSGKIH-WHZWGVERSA-N
XLogP-0.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.93
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-2-fluoro-3-methyliminoprop-1-en-1-amine
CID 87688897
2-Fluoro-3-methyliminoprop-1-en-1-amine
CID 147359228
CID 153435657
CID 153435657
CID 161860943
CID 161860943
(E)-2-chloro-3-methyliminoprop-1-en-1-amine
CID 88067682
[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid
CID 88939480
(E)-2-iodo-3-methyliminoprop-1-en-1-amine
CID 89031585
CID 143996492
CID 143996492
2-Iodo-3-methyliminoprop-1-en-1-amine
CID 148171668
CID 148528659
CID 148528659
2-Chloro-3-methyliminoprop-1-en-1-amine
CID 149050485
(1-Amino-3-methyliminoprop-1-en-2-yl)boronic acid
CID 149128862

Frequently Asked Questions

What is the IUPAC name of CID 154516807?
The IUPAC name of CID 154516807 (CID 154516807) is not available.
What is the SMILES notation for CID 154516807?
The canonical SMILES for CID 154516807 is [B]C(=CN)/C=N/C.
What is the InChIKey of CID 154516807?
The InChIKey is CLOKKIQILSGKIH-WHZWGVERSA-N. The full InChI is InChI=1S/C4H7BN2/c1-7-3-4(5)2-6/h2-3H,6H2,1H3/b4-2?,7-3+.
What are the key properties of CID 154516807?
CID 154516807 has a molecular weight of 93.93 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154516807 is sourced from PubChem (CID 154516807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).