2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile

C16H13N5O2 — CID 51429599

IUPAC2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C16H13N5O2/c17-10-11-9-12(21(22)23)5-6-13(11)18-8-7-16-19-14-3-1-2-4-15(14)20-16/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyFNWPQNKBJSGRKU-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.00
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile

2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile (PubChem CID 51429599) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
PubChem CID51429599
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C16H13N5O2/c17-10-11-9-12(21(22)23)5-6-13(11)18-8-7-16-19-14-3-1-2-4-15(14)20-16/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyFNWPQNKBJSGRKU-UHFFFAOYSA-N
XLogP3.00
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
CID 133359321
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 4919937
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110711936
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-cyanobenzenesulfonamide
CID 110711939
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
CID 139071089
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 133295642

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile (CID 51429599) is 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile?
The InChIKey is FNWPQNKBJSGRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c17-10-11-9-12(21(22)23)5-6-13(11)18-8-7-16-19-14-3-1-2-4-15(14)20-16/h1-6,9,18H,7-8H2,(H,19,20).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile?
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile has a molecular weight of 307.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 51429599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).