3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide

C11H11N5O3 — CID 115549231

IUPAC3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCc2cnc[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3/c12-9-3-1-2-8(10(9)16(18)19)11(17)14-5-7-4-13-6-15-7/h1-4,6H,5,12H2,(H,13,15)(H,14,17)
InChIKeyHFTHXTIUGWSYME-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.83
Rot. Bonds4

About 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide

3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide (PubChem CID 115549231) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide
PubChem CID115549231
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCc2cnc[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3/c12-9-3-1-2-8(10(9)16(18)19)11(17)14-5-7-4-13-6-15-7/h1-4,6H,5,12H2,(H,13,15)(H,14,17)
InChIKeyHFTHXTIUGWSYME-UHFFFAOYSA-N
XLogP0.83
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 115549169
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 115548618
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 115548682
N-(1H-imidazol-5-ylmethyl)quinoxaline-5-carboxamide
CID 104580556
3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 115548921
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
N-(1H-imidazol-5-ylmethyl)-2,6-dimethylbenzamide
CID 113258424
3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
CID 115549225
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide (CID 115549231) is 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide is Nc1cccc(C(=O)NCc2cnc[nH]2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide?
The InChIKey is HFTHXTIUGWSYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c12-9-3-1-2-8(10(9)16(18)19)11(17)14-5-7-4-13-6-15-7/h1-4,6H,5,12H2,(H,13,15)(H,14,17).
What are the key properties of 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide?
3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide has a molecular weight of 261.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide is sourced from PubChem (CID 115549231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).