4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one

C18H22N2O3 — CID 140915258

IUPAC4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
SMILESCC1(C)[C@@H]2CCC1(C)[C@@H](N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2
InChIInChI=1S/C18H22N2O3/c1-17(2)11-7-8-18(17,3)15(9-11)19-10-13-12(16(19)21)5-4-6-14(13)20(22)23/h4-6,11,15H,7-10H2,1-3H3/t11-,15+,18?/m1/s1
InChIKeyWRXJCAQPZDZLBQ-BMHIVAMDSA-N
MW314.38 g/mol
LogP3.77
Rot. Bonds2

About 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one

4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one (PubChem CID 140915258) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
PubChem CID140915258
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
SMILESCC1(C)[C@@H]2CCC1(C)[C@@H](N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2
InChIInChI=1S/C18H22N2O3/c1-17(2)11-7-8-18(17,3)15(9-11)19-10-13-12(16(19)21)5-4-6-14(13)20(22)23/h4-6,11,15H,7-10H2,1-3H3/t11-,15+,18?/m1/s1
InChIKeyWRXJCAQPZDZLBQ-BMHIVAMDSA-N
XLogP3.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one with MolForge

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Related Compounds

4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 172942804
2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one
CID 154548409
2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one
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3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride
CID 67061125
2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
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[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
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2-methyl-3-methylidene-7-nitro-1H-isoindole
CID 150199954
2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride
CID 67553405
4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
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3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
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(1R,7S,9S,12R)-4-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[7.4.0.02,6.07,12]tridecane-3,5-dione
CID 98164138
(1S,7S,8R,11R)-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124827122

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The IUPAC name of 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one (CID 140915258) is 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The canonical SMILES for 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one is CC1(C)[C@@H]2CCC1(C)[C@@H](N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2.
What is the InChIKey of 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The InChIKey is WRXJCAQPZDZLBQ-BMHIVAMDSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-17(2)11-7-8-18(17,3)15(9-11)19-10-13-12(16(19)21)5-4-6-14(13)20(22)23/h4-6,11,15H,7-10H2,1-3H3/t11-,15+,18?/m1/s1.
What are the key properties of 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one has a molecular weight of 314.38 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one is sourced from PubChem (CID 140915258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).