2-nitro-2-phenylpiperazine-1-carbaldehyde

C11H13N3O3 — CID 174427979

IUPAC2-nitro-2-phenylpiperazine-1-carbaldehyde
SMILESO=CN1CCNCC1(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c15-9-13-7-6-12-8-11(13,14(16)17)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2
InChIKeyACCSALDCTJABDY-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.18
Rot. Bonds3

About 2-nitro-2-phenylpiperazine-1-carbaldehyde

2-nitro-2-phenylpiperazine-1-carbaldehyde (PubChem CID 174427979) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-nitro-2-phenylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-nitro-2-phenylpiperazine-1-carbaldehyde
PubChem CID174427979
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-nitro-2-phenylpiperazine-1-carbaldehyde
SMILESO=CN1CCNCC1(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c15-9-13-7-6-12-8-11(13,14(16)17)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2
InChIKeyACCSALDCTJABDY-UHFFFAOYSA-N
XLogP0.18
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-nitro-2-phenylpiperazine-1-carbaldehyde?
The IUPAC name of 2-nitro-2-phenylpiperazine-1-carbaldehyde (CID 174427979) is 2-nitro-2-phenylpiperazine-1-carbaldehyde.
What is the SMILES notation for 2-nitro-2-phenylpiperazine-1-carbaldehyde?
The canonical SMILES for 2-nitro-2-phenylpiperazine-1-carbaldehyde is O=CN1CCNCC1(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-2-phenylpiperazine-1-carbaldehyde?
The InChIKey is ACCSALDCTJABDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-9-13-7-6-12-8-11(13,14(16)17)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2.
What are the key properties of 2-nitro-2-phenylpiperazine-1-carbaldehyde?
2-nitro-2-phenylpiperazine-1-carbaldehyde has a molecular weight of 235.24 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-phenylpiperazine-1-carbaldehyde is sourced from PubChem (CID 174427979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).