CID 90707190

C14H27BN3O — CID 90707190

IUPAC—
SMILESCC.CN1CCN(C2CC[B]CC2CN=C=O)CC1
InChIInChI=1S/C12H21BN3O.C2H6/c1-15-4-6-16(7-5-15)12-2-3-13-8-11(12)9-14-10-17;1-2/h11-12H,2-9H2,1H3;1-2H3
InChIKeyHPVYAQRXILYPDY-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.53
Rot. Bonds3

About CID 90707190

CID 90707190 (PubChem CID 90707190) has the molecular formula C14H27BN3O and a molecular weight of 264.20 g/mol.

Molecular Properties

Compound NameCID 90707190
PubChem CID90707190
Molecular FormulaC14H27BN3O
Molecular Weight264.20 g/mol
Exact Mass264.22
IUPAC Name—
SMILESCC.CN1CCN(C2CC[B]CC2CN=C=O)CC1
InChIInChI=1S/C12H21BN3O.C2H6/c1-15-4-6-16(7-5-15)12-2-3-13-8-11(12)9-14-10-17;1-2/h11-12H,2-9H2,1H3;1-2H3
InChIKeyHPVYAQRXILYPDY-UHFFFAOYSA-N
XLogP1.53
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90707190?
The IUPAC name of CID 90707190 (CID 90707190) is not available.
What is the SMILES notation for CID 90707190?
The canonical SMILES for CID 90707190 is CC.CN1CCN(C2CC[B]CC2CN=C=O)CC1.
What is the InChIKey of CID 90707190?
The InChIKey is HPVYAQRXILYPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN3O.C2H6/c1-15-4-6-16(7-5-15)12-2-3-13-8-11(12)9-14-10-17;1-2/h11-12H,2-9H2,1H3;1-2H3.
What are the key properties of CID 90707190?
CID 90707190 has a molecular weight of 264.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90707190 is sourced from PubChem (CID 90707190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).