[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol

C13H16Cl2N2O3 — CID 106891612

IUPAC[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(NCC2CCCC2CO)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c14-11-4-10(17(19)20)5-12(15)13(11)16-6-8-2-1-3-9(8)7-18/h4-5,8-9,16,18H,1-3,6-7H2
InChIKeyMQEMMXYKQMLYMY-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.72
Rot. Bonds5

About [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol

[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol (PubChem CID 106891612) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
PubChem CID106891612
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(NCC2CCCC2CO)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c14-11-4-10(17(19)20)5-12(15)13(11)16-6-8-2-1-3-9(8)7-18/h4-5,8-9,16,18H,1-3,6-7H2
InChIKeyMQEMMXYKQMLYMY-UHFFFAOYSA-N
XLogP3.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.72
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'}

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Related Compounds

2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103828663
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
CID 106012965
2-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 103886515
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
CID 106891675
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one
CID 91661014
[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 116737220

Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol?
The IUPAC name of [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol (CID 106891612) is [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol.
What is the SMILES notation for [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol?
The canonical SMILES for [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol is O=[N+]([O-])c1cc(Cl)c(NCC2CCCC2CO)c(Cl)c1.
What is the InChIKey of [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol?
The InChIKey is MQEMMXYKQMLYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-11-4-10(17(19)20)5-12(15)13(11)16-6-8-2-1-3-9(8)7-18/h4-5,8-9,16,18H,1-3,6-7H2.
What are the key properties of [2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol?
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol has a molecular weight of 319.19 g/mol, XLogP of 3.72, 5 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)methyl]cyclopentyl]methanol is sourced from PubChem (CID 106891612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).