2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid

C17H11NO6 — CID 50991648

IUPAC2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C17H11NO6/c19-14-9-15(10-4-6-12(7-5-10)18(22)23)24-17-11(8-16(20)21)2-1-3-13(14)17/h1-7,9H,8H2,(H,20,21)
InChIKeyCVGNOLAWKMCGHU-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.00
Rot. Bonds4

About 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid

2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid (PubChem CID 50991648) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid
PubChem CID50991648
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C17H11NO6/c19-14-9-15(10-4-6-12(7-5-10)18(22)23)24-17-11(8-16(20)21)2-1-3-13(14)17/h1-7,9H,8H2,(H,20,21)
InChIKeyCVGNOLAWKMCGHU-UHFFFAOYSA-N
XLogP3.00
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid
CID 19897271
sodium 2-(4-oxo-2-phenylchromen-8-yl)acetate
CID 23682652
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
7-hydroxy-8-nitro-2-(4-nitrophenyl)chromen-4-one
CID 10381816
2-(4-nitrophenyl)chromen-4-one
CID 622510
2-[2-(2,6-difluorophenyl)-4-oxochromen-8-yl]acetic acid
CID 19741674
8-benzyl-2-phenylchromen-4-one
CID 69123022
sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate
CID 102329160
2-[2-(cyclohepten-1-yl)-4-oxochromen-8-yl]acetic acid
CID 14650454
2-[4-oxo-2-(2,3,4-trimethoxyphenyl)chromen-8-yl]acetic acid
CID 10595321
2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid
CID 12851866
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid?
The IUPAC name of 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid (CID 50991648) is 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid?
The canonical SMILES for 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid is O=C(O)Cc1cccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12.
What is the InChIKey of 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid?
The InChIKey is CVGNOLAWKMCGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c19-14-9-15(10-4-6-12(7-5-10)18(22)23)24-17-11(8-16(20)21)2-1-3-13(14)17/h1-7,9H,8H2,(H,20,21).
What are the key properties of 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid?
2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid has a molecular weight of 325.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid is sourced from PubChem (CID 50991648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).