carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine

C16H12ClN5O2 — CID 176544013

IUPACcarbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2nc3ccc(Cl)cc3[nH]2)nc2ccccc21.O=C=O
InChIInChI=1S/C15H12ClN5.CO2/c1-21-13-5-3-2-4-11(13)19-15(21)20-14-17-10-7-6-9(16)8-12(10)18-14;2-1-3/h2-8H,1H3,(H2,17,18,19,20);
InChIKeyMTACUCUUIZKECP-UHFFFAOYSA-N
MW341.76 g/mol
LogP3.26
Rot. Bonds2

About carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine

carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine (PubChem CID 176544013) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Namecarbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine
PubChem CID176544013
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC Namecarbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2nc3ccc(Cl)cc3[nH]2)nc2ccccc21.O=C=O
InChIInChI=1S/C15H12ClN5.CO2/c1-21-13-5-3-2-4-11(13)19-15(21)20-14-17-10-7-6-9(16)8-12(10)18-14;2-1-3/h2-8H,1H3,(H2,17,18,19,20);
InChIKeyMTACUCUUIZKECP-UHFFFAOYSA-N
XLogP3.26
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine?
The IUPAC name of carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine (CID 176544013) is carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine.
What is the SMILES notation for carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine?
The canonical SMILES for carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine is Cn1c(Nc2nc3ccc(Cl)cc3[nH]2)nc2ccccc21.O=C=O.
What is the InChIKey of carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine?
The InChIKey is MTACUCUUIZKECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5.CO2/c1-21-13-5-3-2-4-11(13)19-15(21)20-14-17-10-7-6-9(16)8-12(10)18-14;2-1-3/h2-8H,1H3,(H2,17,18,19,20);.
What are the key properties of carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine?
carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine has a molecular weight of 341.76 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 176544013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).