4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde

C13H14N4O3 — CID 172640003

IUPAC4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde
SMILESCN(CCn1ccnc1[N+](=O)[O-])c1ccc(C=O)cc1
InChIInChI=1S/C13H14N4O3/c1-15(12-4-2-11(10-18)3-5-12)8-9-16-7-6-14-13(16)17(19)20/h2-7,10H,8-9H2,1H3
InChIKeyFRPPEFZXOOJWMR-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.74
Rot. Bonds6

About 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde

4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde (PubChem CID 172640003) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde.

Molecular Properties

Compound Name4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde
PubChem CID172640003
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde
SMILESCN(CCn1ccnc1[N+](=O)[O-])c1ccc(C=O)cc1
InChIInChI=1S/C13H14N4O3/c1-15(12-4-2-11(10-18)3-5-12)8-9-16-7-6-14-13(16)17(19)20/h2-7,10H,8-9H2,1H3
InChIKeyFRPPEFZXOOJWMR-UHFFFAOYSA-N
XLogP1.74
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde?
The IUPAC name of 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde (CID 172640003) is 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde.
What is the SMILES notation for 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde?
The canonical SMILES for 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde is CN(CCn1ccnc1[N+](=O)[O-])c1ccc(C=O)cc1.
What is the InChIKey of 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde?
The InChIKey is FRPPEFZXOOJWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-15(12-4-2-11(10-18)3-5-12)8-9-16-7-6-14-13(16)17(19)20/h2-7,10H,8-9H2,1H3.
What are the key properties of 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde?
4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde has a molecular weight of 274.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde is sourced from PubChem (CID 172640003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).