N-tert-butyl-N-chloro-4-nitroaniline

C10H13ClN2O2 — CID 134996236

IUPACN-tert-butyl-N-chloro-4-nitroaniline
SMILESCC(C)(C)N(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13ClN2O2/c1-10(2,3)12(11)8-4-6-9(7-5-8)13(14)15/h4-7H,1-3H3
InChIKeyAERCYLVQABVNAB-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.35
Rot. Bonds2

About N-tert-butyl-N-chloro-4-nitroaniline

N-tert-butyl-N-chloro-4-nitroaniline (PubChem CID 134996236) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is N-tert-butyl-N-chloro-4-nitroaniline.

Molecular Properties

Compound NameN-tert-butyl-N-chloro-4-nitroaniline
PubChem CID134996236
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC NameN-tert-butyl-N-chloro-4-nitroaniline
SMILESCC(C)(C)N(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13ClN2O2/c1-10(2,3)12(11)8-4-6-9(7-5-8)13(14)15/h4-7H,1-3H3
InChIKeyAERCYLVQABVNAB-UHFFFAOYSA-N
XLogP3.35
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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 N-tert-butyl-N-chloro-4-nitroaniline?
The IUPAC name of N-tert-butyl-N-chloro-4-nitroaniline (CID 134996236) is N-tert-butyl-N-chloro-4-nitroaniline.
What is the SMILES notation for N-tert-butyl-N-chloro-4-nitroaniline?
The canonical SMILES for N-tert-butyl-N-chloro-4-nitroaniline is CC(C)(C)N(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-N-chloro-4-nitroaniline?
The InChIKey is AERCYLVQABVNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-10(2,3)12(11)8-4-6-9(7-5-8)13(14)15/h4-7H,1-3H3.
What are the key properties of N-tert-butyl-N-chloro-4-nitroaniline?
N-tert-butyl-N-chloro-4-nitroaniline has a molecular weight of 228.68 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-chloro-4-nitroaniline is sourced from PubChem (CID 134996236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).