4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline

C11H11ClN2O2 — CID 170468327

IUPAC4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
SMILESCc1cc(C#CCCCl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H11ClN2O2/c1-8-6-9(4-2-3-5-12)7-10(11(8)13)14(15)16/h6-7H,3,5,13H2,1H3
InChIKeyCDGIKPXEZSZQJT-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.47
Rot. Bonds2

About 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline

4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline (PubChem CID 170468327) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
PubChem CID170468327
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
SMILESCc1cc(C#CCCCl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H11ClN2O2/c1-8-6-9(4-2-3-5-12)7-10(11(8)13)14(15)16/h6-7H,3,5,13H2,1H3
InChIKeyCDGIKPXEZSZQJT-UHFFFAOYSA-N
XLogP2.47
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.47
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'}

Analyze 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
CID 169485471
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
CID 170468578
3-(4-chlorobut-1-ynyl)-4-nitroaniline
CID 170468082
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine
CID 170468087
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline (CID 170468327) is 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline is Cc1cc(C#CCCCl)cc([N+](=O)[O-])c1N.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline?
The InChIKey is CDGIKPXEZSZQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-8-6-9(4-2-3-5-12)7-10(11(8)13)14(15)16/h6-7H,3,5,13H2,1H3.
What are the key properties of 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline?
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline has a molecular weight of 238.67 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline is sourced from PubChem (CID 170468327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).