4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide

C14H16N4O3 — CID 82990561

IUPAC4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide
SMILESCCc1nccn1-c1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-4-13-15-7-8-17(13)11-6-5-10(14(19)16(2)3)9-12(11)18(20)21/h5-9H,4H2,1-3H3
InChIKeyCBQXTFNOUIRTJW-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.04
Rot. Bonds4

About 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide

4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide (PubChem CID 82990561) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide
PubChem CID82990561
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide
SMILESCCc1nccn1-c1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-4-13-15-7-8-17(13)11-6-5-10(14(19)16(2)3)9-12(11)18(20)21/h5-9H,4H2,1-3H3
InChIKeyCBQXTFNOUIRTJW-UHFFFAOYSA-N
XLogP2.04
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide (CID 82990561) is 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide is CCc1nccn1-c1ccc(C(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is CBQXTFNOUIRTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-4-13-15-7-8-17(13)11-6-5-10(14(19)16(2)3)9-12(11)18(20)21/h5-9H,4H2,1-3H3.
What are the key properties of 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide?
4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 288.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 82990561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).