CID 174000538

C16H25BN2O2 — CID 174000538

IUPAC—
SMILES[B]N1CC(=O)N(/C(C=C(CC)CC)=C/C(CC)CC)C1=O
InChIInChI=1S/C16H25BN2O2/c1-5-12(6-2)9-14(10-13(7-3)8-4)19-15(20)11-18(17)16(19)21/h9-10,12H,5-8,11H2,1-4H3/b14-9+
InChIKeyLZLBRXDXNABPGD-NTEUORMPSA-N
MW288.20 g/mol
LogP3.40
Rot. Bonds7

About CID 174000538

CID 174000538 (PubChem CID 174000538) has the molecular formula C16H25BN2O2 and a molecular weight of 288.20 g/mol.

Molecular Properties

Compound NameCID 174000538
PubChem CID174000538
Molecular FormulaC16H25BN2O2
Molecular Weight288.20 g/mol
Exact Mass288.20
IUPAC Name—
SMILES[B]N1CC(=O)N(/C(C=C(CC)CC)=C/C(CC)CC)C1=O
InChIInChI=1S/C16H25BN2O2/c1-5-12(6-2)9-14(10-13(7-3)8-4)19-15(20)11-18(17)16(19)21/h9-10,12H,5-8,11H2,1-4H3/b14-9+
InChIKeyLZLBRXDXNABPGD-NTEUORMPSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174000538?
The IUPAC name of CID 174000538 (CID 174000538) is not available.
What is the SMILES notation for CID 174000538?
The canonical SMILES for CID 174000538 is [B]N1CC(=O)N(/C(C=C(CC)CC)=C/C(CC)CC)C1=O.
What is the InChIKey of CID 174000538?
The InChIKey is LZLBRXDXNABPGD-NTEUORMPSA-N. The full InChI is InChI=1S/C16H25BN2O2/c1-5-12(6-2)9-14(10-13(7-3)8-4)19-15(20)11-18(17)16(19)21/h9-10,12H,5-8,11H2,1-4H3/b14-9+.
What are the key properties of CID 174000538?
CID 174000538 has a molecular weight of 288.20 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174000538 is sourced from PubChem (CID 174000538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).