CID 59124121

C7H12BNO2 — CID 59124121

IUPAC—
SMILES[B]C(=O)NC(CCC)C(C)=O
InChIInChI=1S/C7H12BNO2/c1-3-4-6(5(2)10)9-7(8)11/h6H,3-4H2,1-2H3,(H,9,11)
InChIKeySPSZVURXPPTLAP-UHFFFAOYSA-N
MW152.99 g/mol
LogP0.62
Rot. Bonds4

About CID 59124121

CID 59124121 (PubChem CID 59124121) has the molecular formula C7H12BNO2 and a molecular weight of 152.99 g/mol.

Molecular Properties

Compound NameCID 59124121
PubChem CID59124121
Molecular FormulaC7H12BNO2
Molecular Weight152.99 g/mol
Exact Mass153.10
IUPAC Name—
SMILES[B]C(=O)NC(CCC)C(C)=O
InChIInChI=1S/C7H12BNO2/c1-3-4-6(5(2)10)9-7(8)11/h6H,3-4H2,1-2H3,(H,9,11)
InChIKeySPSZVURXPPTLAP-UHFFFAOYSA-N
XLogP0.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.99
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-3-methyl-N-[(3S)-2-oxohexan-3-yl]oxirane-2-carboxamide
CID 143654031
2-acetamidopentanamide
CID 23273489
CID 58583120
CID 58583120
2-oxoheptan-3-ylcarbamic acid
CID 87957715
methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
2-(carbamoylamino)pentanamide;hydrochloride
CID 155195679
2-[(2-oxohexan-3-ylamino)methyl]butanoic acid
CID 87947082
2-methyl-N-propan-2-ylpentanamide
CID 4628268
butane;2-(hydroxyamino)pentanoic acid
CID 90041467
2-hydroxy-3-(2-methylpentanoylamino)-N-(2-oxohexan-3-yl)octanamide
CID 23393718

Frequently Asked Questions

What is the IUPAC name of CID 59124121?
The IUPAC name of CID 59124121 (CID 59124121) is not available.
What is the SMILES notation for CID 59124121?
The canonical SMILES for CID 59124121 is [B]C(=O)NC(CCC)C(C)=O.
What is the InChIKey of CID 59124121?
The InChIKey is SPSZVURXPPTLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BNO2/c1-3-4-6(5(2)10)9-7(8)11/h6H,3-4H2,1-2H3,(H,9,11).
What are the key properties of CID 59124121?
CID 59124121 has a molecular weight of 152.99 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59124121 is sourced from PubChem (CID 59124121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).