4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

C18H16N4O7 — CID 22122745

IUPAC4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cc([N+](=O)[O-])cc([N+](=O)[O-])c2=O)C1(C)O
InChIInChI=1S/C18H16N4O7/c1-17(2)18(3,24)15(12-6-10(8-19)4-5-14(12)29-17)20-9-11(21(25)26)7-13(16(20)23)22(27)28/h4-7,9,15,24H,1-3H3
InChIKeyWRYBSMTYSZDXKL-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.05
Rot. Bonds3

About 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (PubChem CID 22122745) has the molecular formula C18H16N4O7 and a molecular weight of 400.35 g/mol. Its IUPAC name is 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
PubChem CID22122745
Molecular FormulaC18H16N4O7
Molecular Weight400.35 g/mol
Exact Mass400.10
IUPAC Name4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cc([N+](=O)[O-])cc([N+](=O)[O-])c2=O)C1(C)O
InChIInChI=1S/C18H16N4O7/c1-17(2)18(3,24)15(12-6-10(8-19)4-5-14(12)29-17)20-9-11(21(25)26)7-13(16(20)23)22(27)28/h4-7,9,15,24H,1-3H3
InChIKeyWRYBSMTYSZDXKL-UHFFFAOYSA-N
XLogP2.05
TPSA161.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The IUPAC name of 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (CID 22122745) is 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.
What is the SMILES notation for 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The canonical SMILES for 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2cc([N+](=O)[O-])cc([N+](=O)[O-])c2=O)C1(C)O.
What is the InChIKey of 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The InChIKey is WRYBSMTYSZDXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7/c1-17(2)18(3,24)15(12-6-10(8-19)4-5-14(12)29-17)20-9-11(21(25)26)7-13(16(20)23)22(27)28/h4-7,9,15,24H,1-3H3.
What are the key properties of 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile has a molecular weight of 400.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is sourced from PubChem (CID 22122745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).