2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline

C12H16ClN3O2 — CID 2921571

IUPAC2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline
SMILESCC1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O2/c1-8-2-4-15(5-3-8)11-7-10(14)9(13)6-12(11)16(17)18/h6-8H,2-5,14H2,1H3
InChIKeyBFOVODCOLWZLSX-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.07
Rot. Bonds2

About 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline

2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline (PubChem CID 2921571) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline
PubChem CID2921571
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline
SMILESCC1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O2/c1-8-2-4-15(5-3-8)11-7-10(14)9(13)6-12(11)16(17)18/h6-8H,2-5,14H2,1H3
InChIKeyBFOVODCOLWZLSX-UHFFFAOYSA-N
XLogP3.07
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline?
The IUPAC name of 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline (CID 2921571) is 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline?
The canonical SMILES for 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline is CC1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline?
The InChIKey is BFOVODCOLWZLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8-2-4-15(5-3-8)11-7-10(14)9(13)6-12(11)16(17)18/h6-8H,2-5,14H2,1H3.
What are the key properties of 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline?
2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline has a molecular weight of 269.73 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline is sourced from PubChem (CID 2921571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).