1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile

C13H16N4O3 — CID 81154378

IUPAC1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile
SMILESCOc1cc(CN2CCNCC2C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-20-13-5-10(4-11(6-13)17(18)19)9-16-3-2-15-8-12(16)7-14/h4-6,12,15H,2-3,8-9H2,1H3
InChIKeyFMMRBPCCQXCDCE-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.90
Rot. Bonds4

About 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile

1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile (PubChem CID 81154378) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile
PubChem CID81154378
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile
SMILESCOc1cc(CN2CCNCC2C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-20-13-5-10(4-11(6-13)17(18)19)9-16-3-2-15-8-12(16)7-14/h4-6,12,15H,2-3,8-9H2,1H3
InChIKeyFMMRBPCCQXCDCE-UHFFFAOYSA-N
XLogP0.90
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile (CID 81154378) is 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile is COc1cc(CN2CCNCC2C#N)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile?
The InChIKey is FMMRBPCCQXCDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-20-13-5-10(4-11(6-13)17(18)19)9-16-3-2-15-8-12(16)7-14/h4-6,12,15H,2-3,8-9H2,1H3.
What are the key properties of 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile?
1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 81154378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).