(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one

C16H18N2O4 — CID 135951731

IUPAC(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one
SMILESCCC/C(O)=C1/C(=O)CCC/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4/c1-2-5-14(19)16-13(8-4-9-15(16)20)17-11-6-3-7-12(10-11)18(21)22/h3,6-7,10,19H,2,4-5,8-9H2,1H3/b16-14-,17-13+
InChIKeyWCNQYGSFVMKBJN-VMVWUZTBSA-N
MW302.33 g/mol
LogP4.03
Rot. Bonds4

About (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one

(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one (PubChem CID 135951731) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one
PubChem CID135951731
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one
SMILESCCC/C(O)=C1/C(=O)CCC/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4/c1-2-5-14(19)16-13(8-4-9-15(16)20)17-11-6-3-7-12(10-11)18(21)22/h3,6-7,10,19H,2,4-5,8-9H2,1H3/b16-14-,17-13+
InChIKeyWCNQYGSFVMKBJN-VMVWUZTBSA-N
XLogP4.03
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135536194
methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
CID 135526421
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210
methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
CID 135609001
bis(3-nitrophenyl)diazene
CID 10858607
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
2-(3-nitrophenyl)guanidine
CID 15667866
butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
CID 174268515
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one?
The IUPAC name of (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one (CID 135951731) is (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one.
What is the SMILES notation for (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one?
The canonical SMILES for (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one is CCC/C(O)=C1/C(=O)CCC/C1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one?
The InChIKey is WCNQYGSFVMKBJN-VMVWUZTBSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-5-14(19)16-13(8-4-9-15(16)20)17-11-6-3-7-12(10-11)18(21)22/h3,6-7,10,19H,2,4-5,8-9H2,1H3/b16-14-,17-13+.
What are the key properties of (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one?
(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one has a molecular weight of 302.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one is sourced from PubChem (CID 135951731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).