2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide

C12H13N5O3 — CID 115936763

IUPAC2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide
SMILESCCNc1c(C(=O)Nc2ncc[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-2-13-10-8(4-3-5-9(10)17(19)20)11(18)16-12-14-6-7-15-12/h3-7,13H,2H2,1H3,(H2,14,15,16,18)
InChIKeyDIZADPWSNGWHHV-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.00
Rot. Bonds5

About 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide

2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide (PubChem CID 115936763) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide
PubChem CID115936763
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide
SMILESCCNc1c(C(=O)Nc2ncc[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-2-13-10-8(4-3-5-9(10)17(19)20)11(18)16-12-14-6-7-15-12/h3-7,13H,2H2,1H3,(H2,14,15,16,18)
InChIKeyDIZADPWSNGWHHV-UHFFFAOYSA-N
XLogP2.00
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.00
H-Bond Donors ≤ 53
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

2-hydrazinyl-N-(1H-imidazol-2-yl)-3-nitrobenzamide
CID 112580702
2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 115936515
2-hydroxy-N-(1H-imidazol-2-yl)-3-methylbenzamide
CID 60968361
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548
6-(ethylamino)-N-(1H-imidazol-2-yl)pyridazine-3-carboxamide
CID 63565276
N-(1H-imidazol-2-yl)-2-methylbenzamide
CID 60968635
6-(ethylamino)-N-(1H-imidazol-2-yl)pyridine-2-carboxamide
CID 55214916
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
2-ethoxy-N-(1H-imidazol-2-yl)benzamide
CID 60967218
N-(1H-imidazol-2-yl)-2-(methylamino)benzamide
CID 63563761
2-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 115936610
4-hydrazinyl-N-(1H-imidazol-2-yl)-2-methyl-5-nitrobenzamide
CID 114271700

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide (CID 115936763) is 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide is CCNc1c(C(=O)Nc2ncc[nH]2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide?
The InChIKey is DIZADPWSNGWHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-13-10-8(4-3-5-9(10)17(19)20)11(18)16-12-14-6-7-15-12/h3-7,13H,2H2,1H3,(H2,14,15,16,18).
What are the key properties of 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide?
2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 115936763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).