2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile

C14H18N4O3 — CID 63672424

IUPAC2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile
SMILESCOc1cc(N2CCN(C(C)C#N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-11(10-15)16-5-7-17(8-6-16)12-3-4-13(18(19)20)14(9-12)21-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyHKIZCRQWIDQWHS-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.64
Rot. Bonds4

About 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile

2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile (PubChem CID 63672424) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile
PubChem CID63672424
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile
SMILESCOc1cc(N2CCN(C(C)C#N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-11(10-15)16-5-7-17(8-6-16)12-3-4-13(18(19)20)14(9-12)21-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyHKIZCRQWIDQWHS-UHFFFAOYSA-N
XLogP1.64
TPSA82.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 60641587
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile
CID 81273412
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395715
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile (CID 63672424) is 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile is COc1cc(N2CCN(C(C)C#N)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile?
The InChIKey is HKIZCRQWIDQWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-11(10-15)16-5-7-17(8-6-16)12-3-4-13(18(19)20)14(9-12)21-2/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile?
2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile has a molecular weight of 290.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63672424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).