CID 87691051

C21H22AsN2O2 — CID 87691051

IUPAC—
SMILESCc1[nH]c2ccccc2c1CC[As]Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H22AsN2O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,23,26H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKeyNLXZHMRXCKVFAP-ZHACJKMWSA-N
MW409.34 g/mol
LogP3.86
Rot. Bonds7

About CID 87691051

CID 87691051 (PubChem CID 87691051) has the molecular formula C21H22AsN2O2 and a molecular weight of 409.34 g/mol.

Molecular Properties

Compound NameCID 87691051
PubChem CID87691051
Molecular FormulaC21H22AsN2O2
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name—
SMILESCc1[nH]c2ccccc2c1CC[As]Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H22AsN2O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,23,26H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKeyNLXZHMRXCKVFAP-ZHACJKMWSA-N
XLogP3.86
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87691051?
The IUPAC name of CID 87691051 (CID 87691051) is not available.
What is the SMILES notation for CID 87691051?
The canonical SMILES for CID 87691051 is Cc1[nH]c2ccccc2c1CC[As]Cc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of CID 87691051?
The InChIKey is NLXZHMRXCKVFAP-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22AsN2O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,23,26H,12-14H2,1H3,(H,24,25)/b11-10+.
What are the key properties of CID 87691051?
CID 87691051 has a molecular weight of 409.34 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87691051 is sourced from PubChem (CID 87691051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).