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

C12H14N4O2 — CID 79085751

IUPAC1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c13-7-12-8-14-4-5-15(12)9-10-2-1-3-11(6-10)16(17)18/h1-3,6,12,14H,4-5,8-9H2
InChIKeyBDAHELOLTAPXQS-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.89
Rot. Bonds3

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

1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile (PubChem CID 79085751) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile
PubChem CID79085751
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c13-7-12-8-14-4-5-15(12)9-10-2-1-3-11(6-10)16(17)18/h1-3,6,12,14H,4-5,8-9H2
InChIKeyBDAHELOLTAPXQS-UHFFFAOYSA-N
XLogP0.89
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.89
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

1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 81154378
1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
CID 79085002
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine
CID 120870371
1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085542
1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
CID 79085643
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085
1-(pyrimidin-2-ylmethyl)piperazine-2-carbonitrile
CID 79086103
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
CID 114652578
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile
CID 79084941
3-[(3-nitrophenyl)methoxy]pyrrolidine
CID 18388249

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile (CID 79085751) is 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile?
The InChIKey is BDAHELOLTAPXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-7-12-8-14-4-5-15(12)9-10-2-1-3-11(6-10)16(17)18/h1-3,6,12,14H,4-5,8-9H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile?
1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).