CID 161383417

C5H10BN2O2 — CID 161383417

IUPAC—
SMILESNCc1ccc[nH]1.O[B]O
InChIInChI=1S/C5H8N2.BH2O2/c6-4-5-2-1-3-7-5;2-1-3/h1-3,7H,4,6H2;2-3H
InChIKeyPFLYKSDGWDCONS-UHFFFAOYSA-N
MW140.96 g/mol
LogP-1.02
Rot. Bonds1

About CID 161383417

CID 161383417 (PubChem CID 161383417) has the molecular formula C5H10BN2O2 and a molecular weight of 140.96 g/mol.

Molecular Properties

Compound NameCID 161383417
PubChem CID161383417
Molecular FormulaC5H10BN2O2
Molecular Weight140.96 g/mol
Exact Mass141.08
IUPAC Name—
SMILESNCc1ccc[nH]1.O[B]O
InChIInChI=1S/C5H8N2.BH2O2/c6-4-5-2-1-3-7-5;2-1-3/h1-3,7H,4,6H2;2-3H
InChIKeyPFLYKSDGWDCONS-UHFFFAOYSA-N
XLogP-1.02
TPSA82.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.96
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 53275207
2-[(E)-but-2-enyl]-1H-pyrrole
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CID 140988269
4-(1H-pyrrol-2-yl)butylboronic acid
CID 57112268
(2S)-1-(1H-pyrrol-2-yl)propan-2-ol
CID 93340936
2-prop-2-enyl-1H-pyrrole
CID 527534
2-(1H-pyrrol-2-yl)ethylazanium
CID 51919094
N,N'-bis(1H-pyrrol-2-ylmethyl)oxamide
CID 126500406

Frequently Asked Questions

What is the IUPAC name of CID 161383417?
The IUPAC name of CID 161383417 (CID 161383417) is not available.
What is the SMILES notation for CID 161383417?
The canonical SMILES for CID 161383417 is NCc1ccc[nH]1.O[B]O.
What is the InChIKey of CID 161383417?
The InChIKey is PFLYKSDGWDCONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.BH2O2/c6-4-5-2-1-3-7-5;2-1-3/h1-3,7H,4,6H2;2-3H.
What are the key properties of CID 161383417?
CID 161383417 has a molecular weight of 140.96 g/mol, XLogP of -1.02, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161383417 is sourced from PubChem (CID 161383417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).