2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol

C14H18N2O3 — CID 135595655

IUPAC2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol
SMILESC[C@H]1CCCC[C@@H]1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H18N2O3/c1-10-4-2-3-5-13(10)15-9-11-8-12(16(18)19)6-7-14(11)17/h6-10,13,17H,2-5H2,1H3/b15-9+/t10-,13-/m0/s1
InChIKeyASRHRLVIZPDIAF-UXVYAQNPSA-N
MW262.31 g/mol
LogP3.30
Rot. Bonds3

About 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol

2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol (PubChem CID 135595655) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol
PubChem CID135595655
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol
SMILESC[C@H]1CCCC[C@@H]1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H18N2O3/c1-10-4-2-3-5-13(10)15-9-11-8-12(16(18)19)6-7-14(11)17/h6-10,13,17H,2-5H2,1H3/b15-9+/t10-,13-/m0/s1
InChIKeyASRHRLVIZPDIAF-UXVYAQNPSA-N
XLogP3.30
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.30
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,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol
CID 135848248
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid
CID 165430868
2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135598107
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136775436
2-(cyclohexyliminomethyl)-4-nitrobenzaldehyde
CID 142621685
(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
(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
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol (CID 135595655) is 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol is C[C@H]1CCCC[C@@H]1/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol?
The InChIKey is ASRHRLVIZPDIAF-UXVYAQNPSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-4-2-3-5-13(10)15-9-11-8-12(16(18)19)6-7-14(11)17/h6-10,13,17H,2-5H2,1H3/b15-9+/t10-,13-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol?
2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol has a molecular weight of 262.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135595655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).