(3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H12N2O5 — CID 27895026

IUPAC(3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H12N2O5/c17-12-7-8(16(20)21)5-6-11(12)15-13(18)9-3-1-2-4-10(9)14(15)19/h1-2,5-7,9-10,17H,3-4H2/t9-,10+
InChIKeyLGUKSUMQFBALJX-AOOOYVTPSA-N
MW288.26 g/mol
LogP1.76
Rot. Bonds2

About (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 27895026) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID27895026
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name(3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H12N2O5/c17-12-7-8(16(20)21)5-6-11(12)15-13(18)9-3-1-2-4-10(9)14(15)19/h1-2,5-7,9-10,17H,3-4H2/t9-,10+
InChIKeyLGUKSUMQFBALJX-AOOOYVTPSA-N
XLogP1.76
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 27904301
2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2900372
4-hydroxy-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168703544
1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione
CID 4182576
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
1-(2-hydroxy-4-nitrophenyl)piperidin-2-one
CID 58962790
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671735
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
(1R,2R,6R,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100868867
(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070333

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 27895026) is (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LGUKSUMQFBALJX-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-12-7-8(16(20)21)5-6-11(12)15-13(18)9-3-1-2-4-10(9)14(15)19/h1-2,5-7,9-10,17H,3-4H2/t9-,10+.
What are the key properties of (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 288.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 27895026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).