5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile

C13H13N5O2 — CID 115500211

IUPAC5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
SMILESCn1ccnc1CCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H13N5O2/c1-17-7-6-16-13(17)4-5-15-11-2-3-12(18(19)20)10(8-11)9-14/h2-3,6-8,15H,4-5H2,1H3
InChIKeyKKSODYYHRKDCLA-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.85
Rot. Bonds5

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

5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile (PubChem CID 115500211) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
PubChem CID115500211
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
SMILESCn1ccnc1CCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H13N5O2/c1-17-7-6-16-13(17)4-5-15-11-2-3-12(18(19)20)10(8-11)9-14/h2-3,6-8,15H,4-5H2,1H3
InChIKeyKKSODYYHRKDCLA-UHFFFAOYSA-N
XLogP1.85
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
CID 115500327
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217
4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 61211671
N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitropyridin-4-amine
CID 61211864
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
CID 55058112
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321
2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline
CID 62084074

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile (CID 115500211) is 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile is Cn1ccnc1CCNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile?
The InChIKey is KKSODYYHRKDCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-17-7-6-16-13(17)4-5-15-11-2-3-12(18(19)20)10(8-11)9-14/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile?
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).