5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline

C10H10Cl2N2O2 — CID 170499722

IUPAC5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
SMILESNc1cc(Cl)c(C=CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10Cl2N2O2/c11-4-2-1-3-7-5-10(14(15)16)9(13)6-8(7)12/h1,3,5-6H,2,4,13H2
InChIKeyKGCURDKFBGOCGQ-UHFFFAOYSA-N
MW261.11 g/mol
LogP3.47
Rot. Bonds4

About 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline

5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline (PubChem CID 170499722) has the molecular formula C10H10Cl2N2O2 and a molecular weight of 261.11 g/mol. Its IUPAC name is 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
PubChem CID170499722
Molecular FormulaC10H10Cl2N2O2
Molecular Weight261.11 g/mol
Exact Mass260.01
IUPAC Name5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
SMILESNc1cc(Cl)c(C=CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10Cl2N2O2/c11-4-2-1-3-7-5-10(14(15)16)9(13)6-8(7)12/h1,3,5-6H,2,4,13H2
InChIKeyKGCURDKFBGOCGQ-UHFFFAOYSA-N
XLogP3.47
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 53.47
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'}

Analyze 5-chloro-4-(4-chlorobut-1-enyl)-2-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

4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
3-(4-amino-2-chloro-5-nitrophenyl)propanal
CID 58500827
2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol
CID 170499805
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602
4-(3-chloroprop-1-enyl)-2-nitroaniline
CID 169477663
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
CID 170499473
3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
CID 169464149
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
CID 170798570
3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
CID 170499502
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline?
The IUPAC name of 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline (CID 170499722) is 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline.
What is the SMILES notation for 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline?
The canonical SMILES for 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline is Nc1cc(Cl)c(C=CCCCl)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline?
The InChIKey is KGCURDKFBGOCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O2/c11-4-2-1-3-7-5-10(14(15)16)9(13)6-8(7)12/h1,3,5-6H,2,4,13H2.
What are the key properties of 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline?
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline has a molecular weight of 261.11 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline is sourced from PubChem (CID 170499722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).