4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol

C16H22ClN3O3 — CID 4857478

IUPAC4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol
SMILESCN(C)C1(C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)CCCCC1
InChIInChI=1S/C16H22ClN3O3/c1-19(2)16(6-4-3-5-7-16)11-18-10-12-8-13(17)9-14(15(12)21)20(22)23/h8-10,21H,3-7,11H2,1-2H3/b18-10+
InChIKeyIXKRENAOEYXJLA-VCHYOVAHSA-N
MW339.82 g/mol
LogP3.64
Rot. Bonds5

About 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol

4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol (PubChem CID 4857478) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol
PubChem CID4857478
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol
SMILESCN(C)C1(C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)CCCCC1
InChIInChI=1S/C16H22ClN3O3/c1-19(2)16(6-4-3-5-7-16)11-18-10-12-8-13(17)9-14(15(12)21)20(22)23/h8-10,21H,3-7,11H2,1-2H3/b18-10+
InChIKeyIXKRENAOEYXJLA-VCHYOVAHSA-N
XLogP3.64
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol (CID 4857478) is 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol is CN(C)C1(C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)CCCCC1.
What is the InChIKey of 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol?
The InChIKey is IXKRENAOEYXJLA-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-19(2)16(6-4-3-5-7-16)11-18-10-12-8-13(17)9-14(15(12)21)20(22)23/h8-10,21H,3-7,11H2,1-2H3/b18-10+.
What are the key properties of 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol?
4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol has a molecular weight of 339.82 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-6-nitrophenol is sourced from PubChem (CID 4857478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).