(3S)-3-(2-nitroanilino)oxolane-2,5-dione

C10H8N2O5 — CID 87747113

IUPAC(3S)-3-(2-nitroanilino)oxolane-2,5-dione
SMILESO=C1C[C@H](Nc2ccccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C10H8N2O5/c13-9-5-7(10(14)17-9)11-6-3-1-2-4-8(6)12(15)16/h1-4,7,11H,5H2/t7-/m0/s1
InChIKeyLSHWXNHVODTZPR-ZETCQYMHSA-N
MW236.18 g/mol
LogP0.85
Rot. Bonds3

About (3S)-3-(2-nitroanilino)oxolane-2,5-dione

(3S)-3-(2-nitroanilino)oxolane-2,5-dione (PubChem CID 87747113) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is (3S)-3-(2-nitroanilino)oxolane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-nitroanilino)oxolane-2,5-dione
PubChem CID87747113
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name(3S)-3-(2-nitroanilino)oxolane-2,5-dione
SMILESO=C1C[C@H](Nc2ccccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C10H8N2O5/c13-9-5-7(10(14)17-9)11-6-3-1-2-4-8(6)12(15)16/h1-4,7,11H,5H2/t7-/m0/s1
InChIKeyLSHWXNHVODTZPR-ZETCQYMHSA-N
XLogP0.85
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
(2R,3R,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728370
(2R,3S,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728371
(2R,3R,4R,5R)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 7065335
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232229
N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline
CID 43718231
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-nitroanilino)oxolane-2,5-dione?
The IUPAC name of (3S)-3-(2-nitroanilino)oxolane-2,5-dione (CID 87747113) is (3S)-3-(2-nitroanilino)oxolane-2,5-dione.
What is the SMILES notation for (3S)-3-(2-nitroanilino)oxolane-2,5-dione?
The canonical SMILES for (3S)-3-(2-nitroanilino)oxolane-2,5-dione is O=C1C[C@H](Nc2ccccc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of (3S)-3-(2-nitroanilino)oxolane-2,5-dione?
The InChIKey is LSHWXNHVODTZPR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8N2O5/c13-9-5-7(10(14)17-9)11-6-3-1-2-4-8(6)12(15)16/h1-4,7,11H,5H2/t7-/m0/s1.
What are the key properties of (3S)-3-(2-nitroanilino)oxolane-2,5-dione?
(3S)-3-(2-nitroanilino)oxolane-2,5-dione has a molecular weight of 236.18 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-nitroanilino)oxolane-2,5-dione is sourced from PubChem (CID 87747113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).