CID 89491536

C10H14BN2O3 — CID 89491536

IUPAC—
SMILESCC(C)(C)C(=O)Nc1ncccc1O[B]O
InChIInChI=1S/C10H14BN2O3/c1-10(2,3)9(14)13-8-7(16-11-15)5-4-6-12-8/h4-6,15H,1-3H3,(H,12,13,14)
InChIKeyQTEJQMBNNUMMNT-UHFFFAOYSA-N
MW221.05 g/mol
LogP0.97
Rot. Bonds3

About CID 89491536

CID 89491536 (PubChem CID 89491536) has the molecular formula C10H14BN2O3 and a molecular weight of 221.05 g/mol.

Molecular Properties

Compound NameCID 89491536
PubChem CID89491536
Molecular FormulaC10H14BN2O3
Molecular Weight221.05 g/mol
Exact Mass221.11
IUPAC Name—
SMILESCC(C)(C)C(=O)Nc1ncccc1O[B]O
InChIInChI=1S/C10H14BN2O3/c1-10(2,3)9(14)13-8-7(16-11-15)5-4-6-12-8/h4-6,15H,1-3H3,(H,12,13,14)
InChIKeyQTEJQMBNNUMMNT-UHFFFAOYSA-N
XLogP0.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(3-methyl-2-pyridinyl)propanamide
CID 1479965
2,2-dimethyl-N-(3-trimethylsilyl-2-pyridinyl)propanamide
CID 15914609
methyl (2R)-2-[(R)-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-hydroxymethyl]-3,3-dimethylbutanoate
CID 129392250
N-isoquinolin-1-yl-2,2-dimethylpropanamide
CID 598735
2,2-dimethyl-N-[3-(methylsulfanylmethyl)-2-pyridinyl]propanamide
CID 13154241
N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-pyridinyl]-2,2-dimethylpropanamide
CID 50917140
N-(3-methoxy-2-pyridinyl)prop-2-ynamide
CID 131155873
3-[(3-methoxy-2-pyridinyl)amino]-N,2,2-trimethylpropanamide
CID 114167524
2,2-dimethyl-N-(1,7-naphthyridin-8-ylcarbamoyl)propanamide
CID 3684737
2,2-dimethyl-N-quinolin-8-ylpropanamide;molecular hydrogen
CID 143593011
2,2-dimethyl-N-(2-propan-2-yl-3-pyridinyl)propanamide
CID 178129632
2,2-dimethyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]propanamide
CID 17099829

Frequently Asked Questions

What is the IUPAC name of CID 89491536?
The IUPAC name of CID 89491536 (CID 89491536) is not available.
What is the SMILES notation for CID 89491536?
The canonical SMILES for CID 89491536 is CC(C)(C)C(=O)Nc1ncccc1O[B]O.
What is the InChIKey of CID 89491536?
The InChIKey is QTEJQMBNNUMMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BN2O3/c1-10(2,3)9(14)13-8-7(16-11-15)5-4-6-12-8/h4-6,15H,1-3H3,(H,12,13,14).
What are the key properties of CID 89491536?
CID 89491536 has a molecular weight of 221.05 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89491536 is sourced from PubChem (CID 89491536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).