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

C17H21N3O5 — CID 19387042

IUPAC1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
SMILESCN(O)CC1=C(N2CCCC2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C17H21N3O5/c1-17(2)13(10-18(3)22)16(19-8-4-5-15(19)21)12-9-11(20(23)24)6-7-14(12)25-17/h6-7,9,22H,4-5,8,10H2,1-3H3
InChIKeyDGRMYPKARAPGJG-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.42
Rot. Bonds4

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

1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one (PubChem CID 19387042) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
PubChem CID19387042
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
SMILESCN(O)CC1=C(N2CCCC2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C17H21N3O5/c1-17(2)13(10-18(3)22)16(19-8-4-5-15(19)21)12-9-11(20(23)24)6-7-14(12)25-17/h6-7,9,22H,4-5,8,10H2,1-3H3
InChIKeyDGRMYPKARAPGJG-UHFFFAOYSA-N
XLogP2.42
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one (CID 19387042) is 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one is CN(O)CC1=C(N2CCCC2=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]pyrrolidin-2-one?
The InChIKey is DGRMYPKARAPGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-17(2)13(10-18(3)22)16(19-8-4-5-15(19)21)12-9-11(20(23)24)6-7-14(12)25-17/h6-7,9,22H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one?
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 347.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyrrolidin-2-one is sourced from PubChem (CID 19387042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).