CID 21305430

C9H17BN2O — CID 21305430

IUPAC—
SMILES[B]C1CC(C(C)=O)N(CCNC)C1
InChIInChI=1S/C9H17BN2O/c1-7(13)9-5-8(10)6-12(9)4-3-11-2/h8-9,11H,3-6H2,1-2H3
InChIKeyMOTBWNLTLZZEFG-UHFFFAOYSA-N
MW180.06 g/mol
LogP-0.17
Rot. Bonds4

About CID 21305430

CID 21305430 (PubChem CID 21305430) has the molecular formula C9H17BN2O and a molecular weight of 180.06 g/mol.

Molecular Properties

Compound NameCID 21305430
PubChem CID21305430
Molecular FormulaC9H17BN2O
Molecular Weight180.06 g/mol
Exact Mass180.14
IUPAC Name—
SMILES[B]C1CC(C(C)=O)N(CCNC)C1
InChIInChI=1S/C9H17BN2O/c1-7(13)9-5-8(10)6-12(9)4-3-11-2/h8-9,11H,3-6H2,1-2H3
InChIKeyMOTBWNLTLZZEFG-UHFFFAOYSA-N
XLogP-0.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21305430?
The IUPAC name of CID 21305430 (CID 21305430) is not available.
What is the SMILES notation for CID 21305430?
The canonical SMILES for CID 21305430 is [B]C1CC(C(C)=O)N(CCNC)C1.
What is the InChIKey of CID 21305430?
The InChIKey is MOTBWNLTLZZEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BN2O/c1-7(13)9-5-8(10)6-12(9)4-3-11-2/h8-9,11H,3-6H2,1-2H3.
What are the key properties of CID 21305430?
CID 21305430 has a molecular weight of 180.06 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21305430 is sourced from PubChem (CID 21305430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).