ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide

C15H14BrN5O6 — CID 70272047

IUPACethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1ccn(Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)n1
InChIInChI=1S/C15H13N5O6.BrH/c1-2-26-15(23)10-3-4-19(18-10)7-8-5-9(20(24)25)6-11-12(8)17-14(22)13(21)16-11;/h3-6H,2,7H2,1H3,(H,16,21)(H,17,22);1H
InChIKeyIIZYOIDLODUPBA-UHFFFAOYSA-N
MW440.21 g/mol
LogP1.12
Rot. Bonds5

About ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide

ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide (PubChem CID 70272047) has the molecular formula C15H14BrN5O6 and a molecular weight of 440.21 g/mol. Its IUPAC name is ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide
PubChem CID70272047
Molecular FormulaC15H14BrN5O6
Molecular Weight440.21 g/mol
Exact Mass439.01
IUPAC Nameethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1ccn(Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)n1
InChIInChI=1S/C15H13N5O6.BrH/c1-2-26-15(23)10-3-4-19(18-10)7-8-5-9(20(24)25)6-11-12(8)17-14(22)13(21)16-11;/h3-6H,2,7H2,1H3,(H,16,21)(H,17,22);1H
InChIKeyIIZYOIDLODUPBA-UHFFFAOYSA-N
XLogP1.12
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate
CID 57025428
5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 18706668
4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 18706626
ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 175872781
7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 139812183
ethyl 1-[(2-phenoxyphenyl)methyl]pyrazole-3-carboxylate
CID 58083572
ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
CID 137098983
5-[(5-amino-2-methoxy-2H-pyridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 70271856
2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 18706657
N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
CID 54202406
7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 18706540
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide?
The IUPAC name of ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide (CID 70272047) is ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide?
The canonical SMILES for ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide is Br.CCOC(=O)c1ccn(Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)n1.
What is the InChIKey of ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide?
The InChIKey is IIZYOIDLODUPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O6.BrH/c1-2-26-15(23)10-3-4-19(18-10)7-8-5-9(20(24)25)6-11-12(8)17-14(22)13(21)16-11;/h3-6H,2,7H2,1H3,(H,16,21)(H,17,22);1H.
What are the key properties of ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide?
ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide has a molecular weight of 440.21 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide is sourced from PubChem (CID 70272047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).