3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C16H18N2O5 — CID 135401765

IUPAC3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H18N2O5/c1-16(2)7-13(19)11(14(20)8-16)9-17-12-5-4-10(18(21)22)6-15(12)23-3/h4-6,9,19H,7-8H2,1-3H3/b17-9+
InChIKeyBQFWXLDNFLHIFA-RQZCQDPDSA-N
MW318.33 g/mol
LogP3.51
Rot. Bonds4

About 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135401765) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135401765
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H18N2O5/c1-16(2)7-13(19)11(14(20)8-16)9-17-12-5-4-10(18(21)22)6-15(12)23-3/h4-6,9,19H,7-8H2,1-3H3/b17-9+
InChIKeyBQFWXLDNFLHIFA-RQZCQDPDSA-N
XLogP3.51
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
CID 135465739
2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135591453
2,4-dibromo-6-[(2-methoxy-4-nitrophenyl)iminomethyl]phenol
CID 4305611
N-(2-methoxy-4-nitrophenyl)-1-pyridin-4-ylmethanimine
CID 3058440
3-[(2-methoxy-4-nitrophenyl)iminomethyl]-1H-indol-2-ol
CID 5060153
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4624154
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765
3-hydroxy-5,5-dimethyl-2-[(2-methylsulfanylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135441970
ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
CID 91158228
2-[(2-amino-4-benzoylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 170908194
4-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 693735

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135401765) is 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is COc1cc([N+](=O)[O-])ccc1/N=C/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is BQFWXLDNFLHIFA-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-16(2)7-13(19)11(14(20)8-16)9-17-12-5-4-10(18(21)22)6-15(12)23-3/h4-6,9,19H,7-8H2,1-3H3/b17-9+.
What are the key properties of 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 318.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135401765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).