CID 89330642

C12H15BN3O3 — CID 89330642

IUPAC—
SMILES[B]=C(O)N1CCN(c2ccc(N=O)c(OC)c2)CC1
InChIInChI=1S/C12H15BN3O3/c1-19-11-8-9(2-3-10(11)14-18)15-4-6-16(7-5-15)12(13)17/h2-3,8,17H,4-7H2,1H3
InChIKeyCGAJWDRHHFKHJK-UHFFFAOYSA-N
MW260.08 g/mol
LogP0.84
Rot. Bonds4

About CID 89330642

CID 89330642 (PubChem CID 89330642) has the molecular formula C12H15BN3O3 and a molecular weight of 260.08 g/mol.

Molecular Properties

Compound NameCID 89330642
PubChem CID89330642
Molecular FormulaC12H15BN3O3
Molecular Weight260.08 g/mol
Exact Mass260.12
IUPAC Name—
SMILES[B]=C(O)N1CCN(c2ccc(N=O)c(OC)c2)CC1
InChIInChI=1S/C12H15BN3O3/c1-19-11-8-9(2-3-10(11)14-18)15-4-6-16(7-5-15)12(13)17/h2-3,8,17H,4-7H2,1H3
InChIKeyCGAJWDRHHFKHJK-UHFFFAOYSA-N
XLogP0.84
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-4-nitrosophenyl)-4-propan-2-ylpiperazine
CID 88972457
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
CID 123559736
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-(4-methoxy-3-nitrosophenyl)-N,N-dimethylpiperidin-4-amine
CID 167154013
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
N-benzyl-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 110363825
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
2-methoxyethyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 89069999
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390

Frequently Asked Questions

What is the IUPAC name of CID 89330642?
The IUPAC name of CID 89330642 (CID 89330642) is not available.
What is the SMILES notation for CID 89330642?
The canonical SMILES for CID 89330642 is [B]=C(O)N1CCN(c2ccc(N=O)c(OC)c2)CC1.
What is the InChIKey of CID 89330642?
The InChIKey is CGAJWDRHHFKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN3O3/c1-19-11-8-9(2-3-10(11)14-18)15-4-6-16(7-5-15)12(13)17/h2-3,8,17H,4-7H2,1H3.
What are the key properties of CID 89330642?
CID 89330642 has a molecular weight of 260.08 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89330642 is sourced from PubChem (CID 89330642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).