2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid

C17H10ClNO6 — CID 19897271

IUPAC2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(=O)cc(-c3ccc(Cl)c([N+](=O)[O-])c3)oc12
InChIInChI=1S/C17H10ClNO6/c18-12-5-4-9(6-13(12)19(23)24)15-8-14(20)11-3-1-2-10(7-16(21)22)17(11)25-15/h1-6,8H,7H2,(H,21,22)
InChIKeyUMISARKAFQTGCV-UHFFFAOYSA-N
MW359.72 g/mol
LogP3.65
Rot. Bonds4

About 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid

2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid (PubChem CID 19897271) has the molecular formula C17H10ClNO6 and a molecular weight of 359.72 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid
PubChem CID19897271
Molecular FormulaC17H10ClNO6
Molecular Weight359.72 g/mol
Exact Mass359.02
IUPAC Name2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(=O)cc(-c3ccc(Cl)c([N+](=O)[O-])c3)oc12
InChIInChI=1S/C17H10ClNO6/c18-12-5-4-9(6-13(12)19(23)24)15-8-14(20)11-3-1-2-10(7-16(21)22)17(11)25-15/h1-6,8H,7H2,(H,21,22)
InChIKeyUMISARKAFQTGCV-UHFFFAOYSA-N
XLogP3.65
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 53.65
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-nitrophenyl)-4-oxochromen-8-yl]acetic acid
CID 50991648
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid
CID 170887197
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 745570
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
1-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-N-methylmethanamine
CID 107812054
3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286917
ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate
CID 170885336
8-chloro-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 154647308
7-hydroxy-8-nitro-2-(4-nitrophenyl)chromen-4-one
CID 10381816
2-(4-nitrophenyl)chromen-4-one
CID 622510
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid?
The IUPAC name of 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid (CID 19897271) is 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid is O=C(O)Cc1cccc2c(=O)cc(-c3ccc(Cl)c([N+](=O)[O-])c3)oc12.
What is the InChIKey of 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid?
The InChIKey is UMISARKAFQTGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO6/c18-12-5-4-9(6-13(12)19(23)24)15-8-14(20)11-3-1-2-10(7-16(21)22)17(11)25-15/h1-6,8H,7H2,(H,21,22).
What are the key properties of 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid?
2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid has a molecular weight of 359.72 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid is sourced from PubChem (CID 19897271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).