CID 58916434

C12H14BN3O3 — CID 58916434

IUPAC—
SMILES[B]N1c2ccc(C(=O)NO)cc2NC(=O)[C@@H]1C(C)C
InChIInChI=1S/C12H14BN3O3/c1-6(2)10-12(18)14-8-5-7(11(17)15-19)3-4-9(8)16(10)13/h3-6,10,19H,1-2H3,(H,14,18)(H,15,17)/t10-/m0/s1
InChIKeyVVGKBMXOTBWIHC-JTQLQIEISA-N
MW259.07 g/mol
LogP0.67
Rot. Bonds2

About CID 58916434

CID 58916434 (PubChem CID 58916434) has the molecular formula C12H14BN3O3 and a molecular weight of 259.07 g/mol.

Molecular Properties

Compound NameCID 58916434
PubChem CID58916434
Molecular FormulaC12H14BN3O3
Molecular Weight259.07 g/mol
Exact Mass259.11
IUPAC Name—
SMILES[B]N1c2ccc(C(=O)NO)cc2NC(=O)[C@@H]1C(C)C
InChIInChI=1S/C12H14BN3O3/c1-6(2)10-12(18)14-8-5-7(11(17)15-19)3-4-9(8)16(10)13/h3-6,10,19H,1-2H3,(H,14,18)(H,15,17)/t10-/m0/s1
InChIKeyVVGKBMXOTBWIHC-JTQLQIEISA-N
XLogP0.67
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-hydroxy-3-oxo-2-propan-2-yl-1-(thiophen-2-ylmethyl)-2,4-dihydroquinoxaline-6-carboxamide
CID 16661012
N-hydroxy-3-oxo-2-propan-2-yl-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 73301125
(3R)-N-hydroxy-2,5-dioxo-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 16660183
phenyl 6-[(2-aminocyclohexyl)carbamoyl]-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carboxylate
CID 23736294
N-(3-amino-2,2-dimethylpropyl)-2-butan-2-yl-1-(cyclopropanecarbonyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23903118
phenyl 6-(2-aminoethylcarbamoyl)-2-butan-2-yl-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
CID 23939683
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
(2S)-2-benzyl-N-hydroxy-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660851
1,2-dimethyl-3-oxo-N-(1,3-thiazol-2-ylmethyl)-2,4-dihydroquinoxaline-6-carboxamide
CID 146128564
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
(2S)-N-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660855
N-(4-aminocyclohexyl)-2-butan-2-yl-1-(3-methylbenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23738063

Frequently Asked Questions

What is the IUPAC name of CID 58916434?
The IUPAC name of CID 58916434 (CID 58916434) is not available.
What is the SMILES notation for CID 58916434?
The canonical SMILES for CID 58916434 is [B]N1c2ccc(C(=O)NO)cc2NC(=O)[C@@H]1C(C)C.
What is the InChIKey of CID 58916434?
The InChIKey is VVGKBMXOTBWIHC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BN3O3/c1-6(2)10-12(18)14-8-5-7(11(17)15-19)3-4-9(8)16(10)13/h3-6,10,19H,1-2H3,(H,14,18)(H,15,17)/t10-/m0/s1.
What are the key properties of CID 58916434?
CID 58916434 has a molecular weight of 259.07 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58916434 is sourced from PubChem (CID 58916434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).