1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone

C15H16N4O3 — CID 37104641

IUPAC1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCNc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O3/c1-11(20)12-5-6-13(14(10-12)19(21)22)16-8-9-18-15-4-2-3-7-17-15/h2-7,10,16H,8-9H2,1H3,(H,17,18)
InChIKeyHTUSIAOVOHLCJB-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.72
Rot. Bonds7

About 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone

1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone (PubChem CID 37104641) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
PubChem CID37104641
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCNc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O3/c1-11(20)12-5-6-13(14(10-12)19(21)22)16-8-9-18-15-4-2-3-7-17-15/h2-7,10,16H,8-9H2,1H3,(H,17,18)
InChIKeyHTUSIAOVOHLCJB-UHFFFAOYSA-N
XLogP2.72
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
N-(2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 37104675
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
CID 36566494
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone
CID 136574441
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone (CID 37104641) is 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone is CC(=O)c1ccc(NCCNc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone?
The InChIKey is HTUSIAOVOHLCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-11(20)12-5-6-13(14(10-12)19(21)22)16-8-9-18-15-4-2-3-7-17-15/h2-7,10,16H,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone?
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone has a molecular weight of 300.32 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone is sourced from PubChem (CID 37104641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).