CID 87571724

C9H8AsN2O2 — CID 87571724

IUPAC—
SMILESCOC(=O)[As]c1nc2ccccc2[nH]1
InChIInChI=1S/C9H8AsN2O2/c1-14-9(13)10-8-11-6-4-2-3-5-7(6)12-8/h2-5H,1H3,(H,11,12)
InChIKeyNDKFCQLQQOTRFB-UHFFFAOYSA-N
MW251.10 g/mol
LogP0.66
Rot. Bonds2

About CID 87571724

CID 87571724 (PubChem CID 87571724) has the molecular formula C9H8AsN2O2 and a molecular weight of 251.10 g/mol.

Molecular Properties

Compound NameCID 87571724
PubChem CID87571724
Molecular FormulaC9H8AsN2O2
Molecular Weight251.10 g/mol
Exact Mass250.98
IUPAC Name—
SMILESCOC(=O)[As]c1nc2ccccc2[nH]1
InChIInChI=1S/C9H8AsN2O2/c1-14-9(13)10-8-11-6-4-2-3-5-7(6)12-8/h2-5H,1H3,(H,11,12)
InChIKeyNDKFCQLQQOTRFB-UHFFFAOYSA-N
XLogP0.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1H-benzimidazol-2-ylamino)propanoate
CID 51059105
methyl N-(1H-benzimidazol-2-yl)-N-methylcarbamate
CID 69230726
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
CID 13411944
1H-benzimidazol-2-yl N-aminocarbamate
CID 174816484
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate
CID 24834823
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904

Frequently Asked Questions

What is the IUPAC name of CID 87571724?
The IUPAC name of CID 87571724 (CID 87571724) is not available.
What is the SMILES notation for CID 87571724?
The canonical SMILES for CID 87571724 is COC(=O)[As]c1nc2ccccc2[nH]1.
What is the InChIKey of CID 87571724?
The InChIKey is NDKFCQLQQOTRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8AsN2O2/c1-14-9(13)10-8-11-6-4-2-3-5-7(6)12-8/h2-5H,1H3,(H,11,12).
What are the key properties of CID 87571724?
CID 87571724 has a molecular weight of 251.10 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87571724 is sourced from PubChem (CID 87571724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).