2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C18H15N3O7 — CID 43860776

IUPAC2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CC(Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1
InChIInChI=1S/C18H15N3O7/c22-15-8-12(21(27)28)5-6-13(15)19-14-9-16(23)20(18(14)26)11-3-1-10(2-4-11)7-17(24)25/h1-6,8,14,19,22H,7,9H2,(H,24,25)
InChIKeyBKAVQPBSNSWHQU-UHFFFAOYSA-N
MW385.33 g/mol
LogP1.67
Rot. Bonds6

About 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 43860776) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID43860776
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CC(Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1
InChIInChI=1S/C18H15N3O7/c22-15-8-12(21(27)28)5-6-13(15)19-14-9-16(23)20(18(14)26)11-3-1-10(2-4-11)7-17(24)25/h1-6,8,14,19,22H,7,9H2,(H,24,25)
InChIKeyBKAVQPBSNSWHQU-UHFFFAOYSA-N
XLogP1.67
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 43860776) is 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C(=O)CC(Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1.
What is the InChIKey of 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is BKAVQPBSNSWHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7/c22-15-8-12(21(27)28)5-6-13(15)19-14-9-16(23)20(18(14)26)11-3-1-10(2-4-11)7-17(24)25/h1-6,8,14,19,22H,7,9H2,(H,24,25).
What are the key properties of 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 385.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 43860776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).