1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one

C15H18N2O4 — CID 70382946

IUPAC1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2[C@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C15H18N2O4/c1-15(2)11-6-5-9(17(20)21)8-10(11)13(14(15)19)16-7-3-4-12(16)18/h5-6,8,13-14,19H,3-4,7H2,1-2H3/t13-,14-/m0/s1
InChIKeyQKRDNFCCOQSCBJ-KBPBESRZSA-N
MW290.32 g/mol
LogP1.91
Rot. Bonds2

About 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one

1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one (PubChem CID 70382946) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one
PubChem CID70382946
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2[C@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C15H18N2O4/c1-15(2)11-6-5-9(17(20)21)8-10(11)13(14(15)19)16-7-3-4-12(16)18/h5-6,8,13-14,19H,3-4,7H2,1-2H3/t13-,14-/m0/s1
InChIKeyQKRDNFCCOQSCBJ-KBPBESRZSA-N
XLogP1.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one with MolForge

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Related Compounds

1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one
CID 14896385
1-[(4R,5R)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
CID 67883801
1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
CID 18650395
2-hydroxy-3,3-dimethyl-1-(2-oxopiperidin-1-yl)-1,2-dihydroindene-5-carbonitrile
CID 14896398
1-(7-fluoro-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)pyrrolidin-2-one
CID 19734618
1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one
CID 67909489
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18956388
N-[7-hydroxy-6,6-dimethyl-5-oxo-8-(2-oxopyrrolidin-1-yl)-7,8-dihydronaphthalen-2-yl]-N-methylacetamide
CID 19734609
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane
CID 160845689
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one
CID 67870255

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one (CID 70382946) is 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one is CC1(C)c2ccc([N+](=O)[O-])cc2[C@H](N2CCCC2=O)[C@@H]1O.
What is the InChIKey of 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one?
The InChIKey is QKRDNFCCOQSCBJ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2)11-6-5-9(17(20)21)8-10(11)13(14(15)19)16-7-3-4-12(16)18/h5-6,8,13-14,19H,3-4,7H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one?
1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one has a molecular weight of 290.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 70382946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).