3-(4-chlorobut-1-ynyl)-4-nitroaniline

C10H9ClN2O2 — CID 170468082

IUPAC3-(4-chlorobut-1-ynyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])c(C#CCCCl)c1
InChIInChI=1S/C10H9ClN2O2/c11-6-2-1-3-8-7-9(12)4-5-10(8)13(14)15/h4-5,7H,2,6,12H2
InChIKeyYRBCAAVLMZVUPY-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.16
Rot. Bonds2

About 3-(4-chlorobut-1-ynyl)-4-nitroaniline

3-(4-chlorobut-1-ynyl)-4-nitroaniline (PubChem CID 170468082) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 3-(4-chlorobut-1-ynyl)-4-nitroaniline.

Molecular Properties

Compound Name3-(4-chlorobut-1-ynyl)-4-nitroaniline
PubChem CID170468082
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name3-(4-chlorobut-1-ynyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])c(C#CCCCl)c1
InChIInChI=1S/C10H9ClN2O2/c11-6-2-1-3-8-7-9(12)4-5-10(8)13(14)15/h4-5,7H,2,6,12H2
InChIKeyYRBCAAVLMZVUPY-UHFFFAOYSA-N
XLogP2.16
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
5-amino-2-nitrobenzonitrile
CID 53400683
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
CID 170468578
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine
CID 170468087
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170468411
4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
CID 170465436
2-(4-chlorobut-1-ynyl)-5-nitrothiophene
CID 170467535
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-ynyl)-4-nitroaniline?
The IUPAC name of 3-(4-chlorobut-1-ynyl)-4-nitroaniline (CID 170468082) is 3-(4-chlorobut-1-ynyl)-4-nitroaniline.
What is the SMILES notation for 3-(4-chlorobut-1-ynyl)-4-nitroaniline?
The canonical SMILES for 3-(4-chlorobut-1-ynyl)-4-nitroaniline is Nc1ccc([N+](=O)[O-])c(C#CCCCl)c1.
What is the InChIKey of 3-(4-chlorobut-1-ynyl)-4-nitroaniline?
The InChIKey is YRBCAAVLMZVUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c11-6-2-1-3-8-7-9(12)4-5-10(8)13(14)15/h4-5,7H,2,6,12H2.
What are the key properties of 3-(4-chlorobut-1-ynyl)-4-nitroaniline?
3-(4-chlorobut-1-ynyl)-4-nitroaniline has a molecular weight of 224.65 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-ynyl)-4-nitroaniline is sourced from PubChem (CID 170468082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).