3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide

C12H13N5O3 — CID 115548921

IUPAC3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c13-10-3-1-2-9(11(10)17(19)20)12(18)15-5-7-16-6-4-14-8-16/h1-4,6,8H,5,7,13H2,(H,15,18)
InChIKeyFTJTVFNOHKVQHU-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.80
Rot. Bonds5

About 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide

3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide (PubChem CID 115548921) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
PubChem CID115548921
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c13-10-3-1-2-9(11(10)17(19)20)12(18)15-5-7-16-6-4-14-8-16/h1-4,6,8H,5,7,13H2,(H,15,18)
InChIKeyFTJTVFNOHKVQHU-UHFFFAOYSA-N
XLogP0.80
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
CID 115548920
2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 62187203
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
CID 61325737
3-amino-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115548148
N-(2-imidazol-1-ylethyl)-2-(methylamino)benzamide
CID 61375960
5-amino-N-(2-imidazol-1-ylethyl)-2,4-dimethylbenzamide
CID 102705336
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide (CID 115548921) is 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide is Nc1cccc(C(=O)NCCn2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The InChIKey is FTJTVFNOHKVQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-10-3-1-2-9(11(10)17(19)20)12(18)15-5-7-16-6-4-14-8-16/h1-4,6,8H,5,7,13H2,(H,15,18).
What are the key properties of 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide is sourced from PubChem (CID 115548921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).