1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine

C14H18N2O2 — CID 12547493

IUPAC1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine
SMILESC/C(=C\c1ccc(N2CCCCC2)cc1)[N+](=O)[O-]
InChIInChI=1S/C14H18N2O2/c1-12(16(17)18)11-13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,11H,2-4,9-10H2,1H3/b12-11+
InChIKeyLKJCTXOKBKTDGG-VAWYXSNFSA-N
MW246.31 g/mol
LogP3.31
Rot. Bonds3

About 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine

1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine (PubChem CID 12547493) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine
PubChem CID12547493
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine
SMILESC/C(=C\c1ccc(N2CCCCC2)cc1)[N+](=O)[O-]
InChIInChI=1S/C14H18N2O2/c1-12(16(17)18)11-13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,11H,2-4,9-10H2,1H3/b12-11+
InChIKeyLKJCTXOKBKTDGG-VAWYXSNFSA-N
XLogP3.31
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine
CID 170180536
2-nitroprop-1-enylbenzene
CID 12807
1-[4-[(E)-2-[2,4,6-trinitro-3,5-bis[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]piperidine
CID 101104723
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine?
The IUPAC name of 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine (CID 12547493) is 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine.
What is the SMILES notation for 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine?
The canonical SMILES for 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine is C/C(=C\c1ccc(N2CCCCC2)cc1)[N+](=O)[O-].
What is the InChIKey of 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine?
The InChIKey is LKJCTXOKBKTDGG-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-12(16(17)18)11-13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,11H,2-4,9-10H2,1H3/b12-11+.
What are the key properties of 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine?
1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine has a molecular weight of 246.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine is sourced from PubChem (CID 12547493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).