1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one

C18H19N3O5 — CID 19387039

IUPAC1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one
SMILESCN(O)CC1=C(n2ccccc2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C18H19N3O5/c1-18(2)14(11-19(3)23)17(20-9-5-4-6-16(20)22)13-10-12(21(24)25)7-8-15(13)26-18/h4-10,23H,11H2,1-3H3
InChIKeyMVXJIOJBFGCABJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.51
Rot. Bonds4

About 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one

1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one (PubChem CID 19387039) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one
PubChem CID19387039
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one
SMILESCN(O)CC1=C(n2ccccc2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C18H19N3O5/c1-18(2)14(11-19(3)23)17(20-9-5-4-6-16(20)22)13-10-12(21(24)25)7-8-15(13)26-18/h4-10,23H,11H2,1-3H3
InChIKeyMVXJIOJBFGCABJ-UHFFFAOYSA-N
XLogP2.51
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]acetamide
CID 19386875
1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea
CID 19386977
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one
CID 19386931
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 19387042
3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 19386937
3-(diethylaminomethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228746
N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387024
2,2-dimethyl-3-(methylaminomethyl)-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228743
N-[3-(hydroxymethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]acetamide
CID 19880340
3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one
CID 22122698
2,2,3-trimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carboxamide
CID 14518004
methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
CID 19387224

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one?
The IUPAC name of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one (CID 19387039) is 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one?
The canonical SMILES for 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one is CN(O)CC1=C(n2ccccc2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C.
What is the InChIKey of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one?
The InChIKey is MVXJIOJBFGCABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-18(2)14(11-19(3)23)17(20-9-5-4-6-16(20)22)13-10-12(21(24)25)7-8-15(13)26-18/h4-10,23H,11H2,1-3H3.
What are the key properties of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one?
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one has a molecular weight of 357.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one is sourced from PubChem (CID 19387039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).