2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid

C14H10N4O6 — CID 159123008

IUPAC2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid
SMILESO=C(O)CN1C(=O)C(=O)Cc2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C14H10N4O6/c19-12-4-8-3-11(18(23)24)10(16-2-1-15-7-16)5-9(8)17(14(12)22)6-13(20)21/h1-3,5,7H,4,6H2,(H,20,21)
InChIKeyKFXYEKKZGDRBMS-UHFFFAOYSA-N
MW330.26 g/mol
LogP0.32
Rot. Bonds4

About 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid

2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid (PubChem CID 159123008) has the molecular formula C14H10N4O6 and a molecular weight of 330.26 g/mol. Its IUPAC name is 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid
PubChem CID159123008
Molecular FormulaC14H10N4O6
Molecular Weight330.26 g/mol
Exact Mass330.06
IUPAC Name2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid
SMILESO=C(O)CN1C(=O)C(=O)Cc2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C14H10N4O6/c19-12-4-8-3-11(18(23)24)10(16-2-1-15-7-16)5-9(8)17(14(12)22)6-13(20)21/h1-3,5,7H,4,6H2,(H,20,21)
InChIKeyKFXYEKKZGDRBMS-UHFFFAOYSA-N
XLogP0.32
TPSA135.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-imidazol-1-yl-7-nitroquinoxaline-2,3-dione;hydrochloride
CID 78393024
6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole
CID 103594395
1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole
CID 66076916
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 118952426
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid
CID 3361354
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610

Frequently Asked Questions

What is the IUPAC name of 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid?
The IUPAC name of 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid (CID 159123008) is 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid.
What is the SMILES notation for 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid?
The canonical SMILES for 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid is O=C(O)CN1C(=O)C(=O)Cc2cc([N+](=O)[O-])c(-n3ccnc3)cc21.
What is the InChIKey of 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid?
The InChIKey is KFXYEKKZGDRBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O6/c19-12-4-8-3-11(18(23)24)10(16-2-1-15-7-16)5-9(8)17(14(12)22)6-13(20)21/h1-3,5,7H,4,6H2,(H,20,21).
What are the key properties of 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid?
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid has a molecular weight of 330.26 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinolin-1-yl)acetic acid is sourced from PubChem (CID 159123008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).