2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol

C15H20N2O3 — CID 135848248

IUPAC2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol
SMILESC[C@H]1[C@@H](/N=C/c2cc([N+](=O)[O-])ccc2O)CCC[C@@H]1C
InChIInChI=1S/C15H20N2O3/c1-10-4-3-5-14(11(10)2)16-9-12-8-13(17(19)20)6-7-15(12)18/h6-11,14,18H,3-5H2,1-2H3/b16-9+/t10-,11+,14-/m0/s1
InChIKeyNMLWONCHPJZJMC-JOZNJFDHSA-N
MW276.34 g/mol
LogP3.54
Rot. Bonds3

About 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol

2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol (PubChem CID 135848248) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol
PubChem CID135848248
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol
SMILESC[C@H]1[C@@H](/N=C/c2cc([N+](=O)[O-])ccc2O)CCC[C@@H]1C
InChIInChI=1S/C15H20N2O3/c1-10-4-3-5-14(11(10)2)16-9-12-8-13(17(19)20)6-7-15(12)18/h6-11,14,18H,3-5H2,1-2H3/b16-9+/t10-,11+,14-/m0/s1
InChIKeyNMLWONCHPJZJMC-JOZNJFDHSA-N
XLogP3.54
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol
CID 135595655
2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135598107
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid
CID 165430868
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
2-(cyclohexyliminomethyl)-4-nitrobenzaldehyde
CID 142621685
4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137148214
(1R,2R,6R,7R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820336
(1R,2S,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
(3R)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxopiperidine-3-carboxamide
CID 135830680
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol (CID 135848248) is 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol is C[C@H]1[C@@H](/N=C/c2cc([N+](=O)[O-])ccc2O)CCC[C@@H]1C.
What is the InChIKey of 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol?
The InChIKey is NMLWONCHPJZJMC-JOZNJFDHSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-4-3-5-14(11(10)2)16-9-12-8-13(17(19)20)6-7-15(12)18/h6-11,14,18H,3-5H2,1-2H3/b16-9+/t10-,11+,14-/m0/s1.
What are the key properties of 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol?
2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol has a molecular weight of 276.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135848248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).