3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile

C11H13N3O3 — CID 104713416

IUPAC3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
SMILESCOCC(C)Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-8(7-17-2)13-10-5-9(6-12)3-4-11(10)14(15)16/h3-5,8,13H,7H2,1-2H3
InChIKeyXLWILTHLFGVUOV-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.91
Rot. Bonds5

About 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile

3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile (PubChem CID 104713416) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
PubChem CID104713416
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
SMILESCOCC(C)Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-8(7-17-2)13-10-5-9(6-12)3-4-11(10)14(15)16/h3-5,8,13H,7H2,1-2H3
InChIKeyXLWILTHLFGVUOV-UHFFFAOYSA-N
XLogP1.91
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
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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Related Compounds

3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
CID 94474811
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273699
N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
CID 82988680
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
2-(5-cyano-2-nitroanilino)-N,N-diethylpropanamide
CID 104713833
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273717
4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 104713608

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile?
The IUPAC name of 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile (CID 104713416) is 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile?
The canonical SMILES for 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile is COCC(C)Nc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile?
The InChIKey is XLWILTHLFGVUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-8(7-17-2)13-10-5-9(6-12)3-4-11(10)14(15)16/h3-5,8,13H,7H2,1-2H3.
What are the key properties of 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile?
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile has a molecular weight of 235.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile is sourced from PubChem (CID 104713416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).