6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

C14H15BrN4O4 — CID 45265463

IUPAC6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=c1[nH]c2cc(CN3CC=CCC3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C14H14N4O4.BrH/c19-13-14(20)16-11-7-12(18(21)22)9(6-10(11)15-13)8-17-4-2-1-3-5-17;/h1-2,6-7H,3-5,8H2,(H,15,19)(H,16,20);1H
InChIKeyLSUZWHJKUFQRKH-UHFFFAOYSA-N
MW383.20 g/mol
LogP1.46
Rot. Bonds3

About 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (PubChem CID 45265463) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.

Molecular Properties

Compound Name6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
PubChem CID45265463
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Name6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=c1[nH]c2cc(CN3CC=CCC3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C14H14N4O4.BrH/c19-13-14(20)16-11-7-12(18(21)22)9(6-10(11)15-13)8-17-4-2-1-3-5-17;/h1-2,6-7H,3-5,8H2,(H,15,19)(H,16,20);1H
InChIKeyLSUZWHJKUFQRKH-UHFFFAOYSA-N
XLogP1.46
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide with MolForge

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Related Compounds

6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 45262758
1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide
CID 45265397
1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine
CID 57092279
7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 139812183
[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol
CID 114057808
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 18706551
7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 18706540
6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 151072726
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
5-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 22707612
5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 18706668

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The IUPAC name of 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (CID 45265463) is 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.
What is the SMILES notation for 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The canonical SMILES for 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is Br.O=c1[nH]c2cc(CN3CC=CCC3)c([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The InChIKey is LSUZWHJKUFQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4.BrH/c19-13-14(20)16-11-7-12(18(21)22)9(6-10(11)15-13)8-17-4-2-1-3-5-17;/h1-2,6-7H,3-5,8H2,(H,15,19)(H,16,20);1H.
What are the key properties of 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide has a molecular weight of 383.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is sourced from PubChem (CID 45265463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).