CID 123669692

C10H14BNO — CID 123669692

IUPAC—
SMILES[H]/N=C(C)/C(CC(=O)CC)=C(\[B])C=C
InChIInChI=1S/C10H14BNO/c1-4-8(13)6-9(7(3)12)10(11)5-2/h5,12H,2,4,6H2,1,3H3/b10-9-,12-7+
InChIKeyGICBIXGEAKCPRL-ZFNKZLGSSA-N
MW175.04 g/mol
LogP2.00
Rot. Bonds5

About CID 123669692

CID 123669692 (PubChem CID 123669692) has the molecular formula C10H14BNO and a molecular weight of 175.04 g/mol.

Molecular Properties

Compound NameCID 123669692
PubChem CID123669692
Molecular FormulaC10H14BNO
Molecular Weight175.04 g/mol
Exact Mass175.12
IUPAC Name—
SMILES[H]/N=C(C)/C(CC(=O)CC)=C(\[B])C=C
InChIInChI=1S/C10H14BNO/c1-4-8(13)6-9(7(3)12)10(11)5-2/h5,12H,2,4,6H2,1,3H3/b10-9-,12-7+
InChIKeyGICBIXGEAKCPRL-ZFNKZLGSSA-N
XLogP2.00
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.04
LogP ≤ 52.00
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123669692?
The IUPAC name of CID 123669692 (CID 123669692) is not available.
What is the SMILES notation for CID 123669692?
The canonical SMILES for CID 123669692 is [H]/N=C(C)/C(CC(=O)CC)=C(\[B])C=C.
What is the InChIKey of CID 123669692?
The InChIKey is GICBIXGEAKCPRL-ZFNKZLGSSA-N. The full InChI is InChI=1S/C10H14BNO/c1-4-8(13)6-9(7(3)12)10(11)5-2/h5,12H,2,4,6H2,1,3H3/b10-9-,12-7+.
What are the key properties of CID 123669692?
CID 123669692 has a molecular weight of 175.04 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123669692 is sourced from PubChem (CID 123669692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).