7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid

C20H12Cl2N6O7 — CID 18369184

IUPAC7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESO=C(Nc1cc(Cl)ccc1Cl)OCc1cnc(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C20H12Cl2N6O7/c21-8-1-2-11(22)12(3-8)27-20(32)35-7-9-6-23-17(24-9)10-4-13-14(5-15(10)28(33)34)26-18(29)16(25-13)19(30)31/h1-6H,7H2,(H,23,24)(H,26,29)(H,27,32)(H,30,31)
InChIKeyNXYWRYXCCYZWFD-UHFFFAOYSA-N
MW519.26 g/mol
LogP3.98
Rot. Bonds6

About 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid

7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid (PubChem CID 18369184) has the molecular formula C20H12Cl2N6O7 and a molecular weight of 519.26 g/mol. Its IUPAC name is 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
PubChem CID18369184
Molecular FormulaC20H12Cl2N6O7
Molecular Weight519.26 g/mol
Exact Mass518.01
IUPAC Name7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESO=C(Nc1cc(Cl)ccc1Cl)OCc1cnc(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C20H12Cl2N6O7/c21-8-1-2-11(22)12(3-8)27-20(32)35-7-9-6-23-17(24-9)10-4-13-14(5-15(10)28(33)34)26-18(29)16(25-13)19(30)31/h1-6H,7H2,(H,23,24)(H,26,29)(H,27,32)(H,30,31)
InChIKeyNXYWRYXCCYZWFD-UHFFFAOYSA-N
XLogP3.98
TPSA193.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.26
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 70167906
ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate
CID 18369282
7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 59874581
methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 98557384
methyl (2R,3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 92525455
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369157
2-hydroxyethyl N-(2,5-dichlorophenyl)carbamate
CID 79346256
4-amino-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 60629488
3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
3-chloro-6-(4-chloro-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 29033059
N-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632332

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The IUPAC name of 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid (CID 18369184) is 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid is O=C(Nc1cc(Cl)ccc1Cl)OCc1cnc(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The InChIKey is NXYWRYXCCYZWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N6O7/c21-8-1-2-11(22)12(3-8)27-20(32)35-7-9-6-23-17(24-9)10-4-13-14(5-15(10)28(33)34)26-18(29)16(25-13)19(30)31/h1-6H,7H2,(H,23,24)(H,26,29)(H,27,32)(H,30,31).
What are the key properties of 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid has a molecular weight of 519.26 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2,5-dichlorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid is sourced from PubChem (CID 18369184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).