2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol

C13H17ClN2O4 — CID 142454252

IUPAC2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol
SMILESNc1c(OCC2CCCCC2O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c14-9-5-10(16(18)19)13(15)12(6-9)20-7-8-3-1-2-4-11(8)17/h5-6,8,11,17H,1-4,7,15H2
InChIKeyJGDUFWMFXHJZAN-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.76
Rot. Bonds4

About 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol

2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol (PubChem CID 142454252) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol
PubChem CID142454252
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol
SMILESNc1c(OCC2CCCCC2O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c14-9-5-10(16(18)19)13(15)12(6-9)20-7-8-3-1-2-4-11(8)17/h5-6,8,11,17H,1-4,7,15H2
InChIKeyJGDUFWMFXHJZAN-UHFFFAOYSA-N
XLogP2.76
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-chloro-2-(2-chloroethoxy)-6-nitroaniline
CID 11357167
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
4-chloro-2-[2-[(4-chlorophenyl)methylamino]ethoxy]-6-nitroaniline
CID 23291456
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
CID 43324624
2-[(4-chloro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 55035798
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 78622749
4-chloro-N-(2-ethylcyclohexyl)-2-nitroaniline
CID 55223833
N-[2-(2-amino-5-chloro-3-nitrophenoxy)ethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 18691483
1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
CID 170818467
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol?
The IUPAC name of 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol (CID 142454252) is 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol is Nc1c(OCC2CCCCC2O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol?
The InChIKey is JGDUFWMFXHJZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c14-9-5-10(16(18)19)13(15)12(6-9)20-7-8-3-1-2-4-11(8)17/h5-6,8,11,17H,1-4,7,15H2.
What are the key properties of 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol?
2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol has a molecular weight of 300.74 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-chloro-3-nitrophenoxy)methyl]cyclohexan-1-ol is sourced from PubChem (CID 142454252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).