4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine

C13H15ClN2O2 — CID 155212037

IUPAC4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine
SMILESCc1c(C=C2CCNCC2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O2/c1-9-11(6-10-2-4-15-5-3-10)7-12(14)8-13(9)16(17)18/h6-8,15H,2-5H2,1H3
InChIKeyHEWGBJHQIDKUSN-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.32
Rot. Bonds2

About 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine

4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine (PubChem CID 155212037) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine.

Molecular Properties

Compound Name4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine
PubChem CID155212037
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine
SMILESCc1c(C=C2CCNCC2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O2/c1-9-11(6-10-2-4-15-5-3-10)7-12(14)8-13(9)16(17)18/h6-8,15H,2-5H2,1H3
InChIKeyHEWGBJHQIDKUSN-UHFFFAOYSA-N
XLogP3.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-3-nitro-5-(piperidin-4-ylidenemethyl)pyridine
CID 134589257
1-[2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 54507727
1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 21446805
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983
4-chloro-2,6-dinitrophenolate
CID 36690453
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine?
The IUPAC name of 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine (CID 155212037) is 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine.
What is the SMILES notation for 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine?
The canonical SMILES for 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine is Cc1c(C=C2CCNCC2)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine?
The InChIKey is HEWGBJHQIDKUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9-11(6-10-2-4-15-5-3-10)7-12(14)8-13(9)16(17)18/h6-8,15H,2-5H2,1H3.
What are the key properties of 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine?
4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine has a molecular weight of 266.73 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methyl-3-nitrophenyl)methylidene]piperidine is sourced from PubChem (CID 155212037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).