CID 173487750

C4H7BNO — CID 173487750

IUPAC—
SMILESC#CCN[B]OC
InChIInChI=1S/C4H7BNO/c1-3-4-6-5-7-2/h1,6H,4H2,2H3
InChIKeyBADYOSVOXMOMSB-UHFFFAOYSA-N
MW95.92 g/mol
LogP-0.61
Rot. Bonds3

About CID 173487750

CID 173487750 (PubChem CID 173487750) has the molecular formula C4H7BNO and a molecular weight of 95.92 g/mol.

Molecular Properties

Compound NameCID 173487750
PubChem CID173487750
Molecular FormulaC4H7BNO
Molecular Weight95.92 g/mol
Exact Mass96.06
IUPAC Name—
SMILESC#CCN[B]OC
InChIInChI=1S/C4H7BNO/c1-3-4-6-5-7-2/h1,6H,4H2,2H3
InChIKeyBADYOSVOXMOMSB-UHFFFAOYSA-N
XLogP-0.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.92
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 89181193
CID 89181193
CID 153412354
CID 153412354
but-1-yne;ruthenium;hydrochloride
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CID 58004452
but-1-yne;hydrochloride
CID 172711742
N-[(3-bromophenyl)-methoxymethyl]prop-2-yn-1-amine
CID 135290089
1-methoxy-3-methyl-N-prop-2-ynylbutan-2-amine
CID 65047566
methyl N-[2-(prop-2-ynylamino)ethyl]carbamate
CID 89315240
3-(methoxymethyl)-N-prop-2-ynylbenzamide
CID 51219689
butane;but-1-yne;propane
CID 155749259
methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate
CID 124583347

Frequently Asked Questions

What is the IUPAC name of CID 173487750?
The IUPAC name of CID 173487750 (CID 173487750) is not available.
What is the SMILES notation for CID 173487750?
The canonical SMILES for CID 173487750 is C#CCN[B]OC.
What is the InChIKey of CID 173487750?
The InChIKey is BADYOSVOXMOMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BNO/c1-3-4-6-5-7-2/h1,6H,4H2,2H3.
What are the key properties of CID 173487750?
CID 173487750 has a molecular weight of 95.92 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173487750 is sourced from PubChem (CID 173487750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).