2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol

C13H16Cl2N2O3 — CID 106891661

IUPAC2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)c(NC2CCCCCC2O)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c14-9-6-8(17(19)20)7-10(15)13(9)16-11-4-2-1-3-5-12(11)18/h6-7,11-12,16,18H,1-5H2
InChIKeyRKPPYHRIQWSSOJ-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.01
Rot. Bonds3

About 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol

2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol (PubChem CID 106891661) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol.

Molecular Properties

Compound Name2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
PubChem CID106891661
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)c(NC2CCCCCC2O)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c14-9-6-8(17(19)20)7-10(15)13(9)16-11-4-2-1-3-5-12(11)18/h6-7,11-12,16,18H,1-5H2
InChIKeyRKPPYHRIQWSSOJ-UHFFFAOYSA-N
XLogP4.01
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol 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

2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline
CID 50879522
cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
CID 133492676
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
2-(2-bromo-4-nitroanilino)cyclohexan-1-ol
CID 55063752
2,6-dichloro-N-(1-cyclopentylethyl)-4-nitroaniline
CID 106891570
2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol
CID 113394870
N-(2,6-dichloro-4-nitrophenyl)piperidin-1-amine
CID 106891652
1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine
CID 106891740
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
CID 106012965
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
1-(2,6-dichloro-4-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133442202
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol?
The IUPAC name of 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol (CID 106891661) is 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol.
What is the SMILES notation for 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol?
The canonical SMILES for 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol is O=[N+]([O-])c1cc(Cl)c(NC2CCCCCC2O)c(Cl)c1.
What is the InChIKey of 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol?
The InChIKey is RKPPYHRIQWSSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-9-6-8(17(19)20)7-10(15)13(9)16-11-4-2-1-3-5-12(11)18/h6-7,11-12,16,18H,1-5H2.
What are the key properties of 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol?
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol has a molecular weight of 319.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol is sourced from PubChem (CID 106891661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).