CID 90408585

C9H11BN3O2 — CID 90408585

IUPAC—
SMILESNNC(=O)c1ccc2c(c1)OCCN[B]2
InChIInChI=1S/C9H11BN3O2/c11-13-9(14)6-1-2-7-8(5-6)15-4-3-12-10-7/h1-2,5,12H,3-4,11H2,(H,13,14)
InChIKeyIRTJSRKBDOCODU-UHFFFAOYSA-N
MW204.02 g/mol
LogP-1.48
Rot. Bonds1

About CID 90408585

CID 90408585 (PubChem CID 90408585) has the molecular formula C9H11BN3O2 and a molecular weight of 204.02 g/mol.

Molecular Properties

Compound NameCID 90408585
PubChem CID90408585
Molecular FormulaC9H11BN3O2
Molecular Weight204.02 g/mol
Exact Mass204.09
IUPAC Name—
SMILESNNC(=O)c1ccc2c(c1)OCCN[B]2
InChIInChI=1S/C9H11BN3O2/c11-13-9(14)6-1-2-7-8(5-6)15-4-3-12-10-7/h1-2,5,12H,3-4,11H2,(H,13,14)
InChIKeyIRTJSRKBDOCODU-UHFFFAOYSA-N
XLogP-1.48
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.02
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
CID 140707570
2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide
CID 139195802
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
4-fluorobenzohydrazide
CID 9972
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
ethane;naphthalene-2-carbohydrazide
CID 91601372
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-hydroxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-9-carboxamide
CID 122439175
N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 112550534

Frequently Asked Questions

What is the IUPAC name of CID 90408585?
The IUPAC name of CID 90408585 (CID 90408585) is not available.
What is the SMILES notation for CID 90408585?
The canonical SMILES for CID 90408585 is NNC(=O)c1ccc2c(c1)OCCN[B]2.
What is the InChIKey of CID 90408585?
The InChIKey is IRTJSRKBDOCODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BN3O2/c11-13-9(14)6-1-2-7-8(5-6)15-4-3-12-10-7/h1-2,5,12H,3-4,11H2,(H,13,14).
What are the key properties of CID 90408585?
CID 90408585 has a molecular weight of 204.02 g/mol, XLogP of -1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90408585 is sourced from PubChem (CID 90408585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).