N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide

C18H19N3O4 — CID 19387208

IUPACN-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)=C1CN(O)C=O
InChIInChI=1S/C18H19N3O4/c1-18(2)14(10-20(24)11-22)17(21-7-3-4-16(21)23)13-8-12(9-19)5-6-15(13)25-18/h5-6,8,11,24H,3-4,7,10H2,1-2H3
InChIKeyPGECQQYNBQCGND-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.91
Rot. Bonds4

About N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide

N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide (PubChem CID 19387208) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
PubChem CID19387208
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)=C1CN(O)C=O
InChIInChI=1S/C18H19N3O4/c1-18(2)14(10-20(24)11-22)17(21-7-3-4-16(21)23)13-8-12(9-19)5-6-15(13)25-18/h5-6,8,11,24H,3-4,7,10H2,1-2H3
InChIKeyPGECQQYNBQCGND-UHFFFAOYSA-N
XLogP1.91
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
CID 19387110
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 19387070
3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
CID 67784361
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 19387042
N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide
CID 19387172
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387048
1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one
CID 67921687
3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 19386937
1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
CID 19387181
3-(diethylaminomethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228746
1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
CID 19387153

Frequently Asked Questions

What is the IUPAC name of N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide?
The IUPAC name of N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide (CID 19387208) is N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide.
What is the SMILES notation for N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide?
The canonical SMILES for N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide is CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)=C1CN(O)C=O.
What is the InChIKey of N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide?
The InChIKey is PGECQQYNBQCGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-18(2)14(10-20(24)11-22)17(21-7-3-4-16(21)23)13-8-12(9-19)5-6-15(13)25-18/h5-6,8,11,24H,3-4,7,10H2,1-2H3.
What are the key properties of N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide?
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide has a molecular weight of 341.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide is sourced from PubChem (CID 19387208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).