4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline

C10H10Cl2N2O2 — CID 170499727

IUPAC4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
SMILESNc1c(C=CCCCl)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10Cl2N2O2/c11-4-2-1-3-7-5-8(12)6-9(10(7)13)14(15)16/h1,3,5-6H,2,4,13H2
InChIKeyXPLTVMDXOUVIRO-UHFFFAOYSA-N
MW261.11 g/mol
LogP3.47
Rot. Bonds4

About 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline

4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline (PubChem CID 170499727) has the molecular formula C10H10Cl2N2O2 and a molecular weight of 261.11 g/mol. Its IUPAC name is 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline.

Molecular Properties

Compound Name4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
PubChem CID170499727
Molecular FormulaC10H10Cl2N2O2
Molecular Weight261.11 g/mol
Exact Mass260.01
IUPAC Name4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
SMILESNc1c(C=CCCCl)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10Cl2N2O2/c11-4-2-1-3-7-5-8(12)6-9(10(7)13)14(15)16/h1,3,5-6H,2,4,13H2
InChIKeyXPLTVMDXOUVIRO-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'}

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Related Compounds

4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
CID 170482446
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
CID 170499722
3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
CID 169483962
4-chloro-2-(2-chloroethoxy)-6-nitroaniline
CID 11357167
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
CID 170498041
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol
CID 170499805
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
CID 170499473
2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
CID 170499814
4-chloro-2,6-dinitrophenolate
CID 36690453

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline?
The IUPAC name of 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline (CID 170499727) is 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline.
What is the SMILES notation for 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline?
The canonical SMILES for 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline is Nc1c(C=CCCCl)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline?
The InChIKey is XPLTVMDXOUVIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O2/c11-4-2-1-3-7-5-8(12)6-9(10(7)13)14(15)16/h1,3,5-6H,2,4,13H2.
What are the key properties of 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline?
4-chloro-2-(4-chlorobut-1-enyl)-6-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 4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline is sourced from PubChem (CID 170499727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).