(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

C17H15N3O4 — CID 21286069

IUPAC(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C(\O)c1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C17H15N3O4/c1-17(2,3)16(22)12(9-18)15(21)14-6-4-10-8-11(20(23)24)5-7-13(10)19-14/h4-8,21H,1-3H3/b15-12-
InChIKeyKSXQGCKNCRITEM-QINSGFPZSA-N
MW325.32 g/mol
LogP3.55
Rot. Bonds3

About (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 21286069) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID21286069
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C(\O)c1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C17H15N3O4/c1-17(2,3)16(22)12(9-18)15(21)14-6-4-10-8-11(20(23)24)5-7-13(10)19-14/h4-8,21H,1-3H3/b15-12-
InChIKeyKSXQGCKNCRITEM-QINSGFPZSA-N
XLogP3.55
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

(2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286110
(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286009
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
2-(6-nitroquinolin-2-yl)pentanoic acid
CID 104571904
6-nitro-N-propylquinolin-2-amine
CID 43450859
1-[[(6-nitroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 115669126
2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid
CID 43450803
1-(6-nitroquinolin-2-yl)butan-2-ol
CID 63201553
N-benzyl-3-[(6-nitroquinolin-2-yl)amino]propanamide
CID 133279470
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
4-(6-nitroquinolin-2-yl)benzonitrile
CID 164550216

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 21286069) is (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C(\O)c1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is KSXQGCKNCRITEM-QINSGFPZSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-17(2,3)16(22)12(9-18)15(21)14-6-4-10-8-11(20(23)24)5-7-13(10)19-14/h4-8,21H,1-3H3/b15-12-.
What are the key properties of (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 325.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 21286069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).