CID 157325729

C15H35BNO — CID 157325729

IUPAC—
SMILESC.C.C=CC(=O)N1CCCC1C.CC.CCC.[B]
InChIInChI=1S/C8H13NO.C3H8.C2H6.2CH4.B/c1-3-8(10)9-6-4-5-7(9)2;1-3-2;1-2;;;/h3,7H,1,4-6H2,2H3;3H2,1-2H3;1-2H3;2*1H4;
InChIKeyATVHPNCEIGSRHZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP4.52
Rot. Bonds1

About CID 157325729

CID 157325729 (PubChem CID 157325729) has the molecular formula C15H35BNO and a molecular weight of 256.26 g/mol.

Molecular Properties

Compound NameCID 157325729
PubChem CID157325729
Molecular FormulaC15H35BNO
Molecular Weight256.26 g/mol
Exact Mass256.28
IUPAC Name—
SMILESC.C.C=CC(=O)N1CCCC1C.CC.CCC.[B]
InChIInChI=1S/C8H13NO.C3H8.C2H6.2CH4.B/c1-3-8(10)9-6-4-5-7(9)2;1-3-2;1-2;;;/h3,7H,1,4-6H2,2H3;3H2,1-2H3;1-2H3;2*1H4;
InChIKeyATVHPNCEIGSRHZ-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
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ethane;1-(2-methylpiperidin-1-yl)ethanone;propane
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ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
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2-methyl-1-prop-2-enoylpiperidine-3-carboxylic acid
CID 130979256
1-[(2R)-2-(1-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
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methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
CID 161369093
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 138539008
1-[(2R)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 45113887
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756

Frequently Asked Questions

What is the IUPAC name of CID 157325729?
The IUPAC name of CID 157325729 (CID 157325729) is not available.
What is the SMILES notation for CID 157325729?
The canonical SMILES for CID 157325729 is C.C.C=CC(=O)N1CCCC1C.CC.CCC.[B].
What is the InChIKey of CID 157325729?
The InChIKey is ATVHPNCEIGSRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C3H8.C2H6.2CH4.B/c1-3-8(10)9-6-4-5-7(9)2;1-3-2;1-2;;;/h3,7H,1,4-6H2,2H3;3H2,1-2H3;1-2H3;2*1H4;.
What are the key properties of CID 157325729?
CID 157325729 has a molecular weight of 256.26 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157325729 is sourced from PubChem (CID 157325729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).