3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid

C12H8N2O5 — CID 2749819

IUPAC3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2[nH]c(=O)ccc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O5/c15-11-3-1-7-6-10(14(18)19)8(2-4-12(16)17)5-9(7)13-11/h1-6H,(H,13,15)(H,16,17)
InChIKeyBWHNFESRPPVREE-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.53
Rot. Bonds3

About 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid

3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid (PubChem CID 2749819) has the molecular formula C12H8N2O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid
PubChem CID2749819
Molecular FormulaC12H8N2O5
Molecular Weight260.21 g/mol
Exact Mass260.04
IUPAC Name3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2[nH]c(=O)ccc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O5/c15-11-3-1-7-6-10(14(18)19)8(2-4-12(16)17)5-9(7)13-11/h1-6H,(H,13,15)(H,16,17)
InChIKeyBWHNFESRPPVREE-UHFFFAOYSA-N
XLogP1.53
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid (CID 2749819) is 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid is O=C(O)C=Cc1cc2[nH]c(=O)ccc2cc1[N+](=O)[O-].
What is the InChIKey of 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid?
The InChIKey is BWHNFESRPPVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c15-11-3-1-7-6-10(14(18)19)8(2-4-12(16)17)5-9(7)13-11/h1-6H,(H,13,15)(H,16,17).
What are the key properties of 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid?
3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid has a molecular weight of 260.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid is sourced from PubChem (CID 2749819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).