3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine

C11H13N5O2 — CID 80804235

IUPAC3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
SMILESNc1cccc(NCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c12-9-2-1-3-10(11(9)16(17)18)14-5-7-15-6-4-13-8-15/h1-4,6,8,14H,5,7,12H2
InChIKeyNZVPGXPYQQSASI-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.49
Rot. Bonds5

About 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine

3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80804235) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
PubChem CID80804235
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
SMILESNc1cccc(NCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c12-9-2-1-3-10(11(9)16(17)18)14-5-7-15-6-4-13-8-15/h1-4,6,8,14H,5,7,12H2
InChIKeyNZVPGXPYQQSASI-UHFFFAOYSA-N
XLogP1.49
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.49
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

2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325096
1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
CID 80757386
3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 115548921
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
CID 115548920
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325720
2-(2-imidazol-1-ylethylamino)benzonitrile
CID 60677676
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
3-hydrazinyl-N-(1-imidazol-1-ylpropan-2-yl)-2-nitroaniline
CID 80896955
4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61324281

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine (CID 80804235) is 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine is Nc1cccc(NCCn2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is NZVPGXPYQQSASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-9-2-1-3-10(11(9)16(17)18)14-5-7-15-6-4-13-8-15/h1-4,6,8,14H,5,7,12H2.
What are the key properties of 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine?
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 247.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80804235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).