1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide

C15H17BrN4O6 — CID 45265397

IUPAC1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1CCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H16N4O6.BrH/c20-13-14(21)17-11-6-12(19(24)25)9(5-10(11)16-13)7-18-3-1-8(2-4-18)15(22)23;/h5-6,8H,1-4,7H2,(H,16,20)(H,17,21)(H,22,23);1H
InChIKeyKTXIEQKNEKLNTQ-UHFFFAOYSA-N
MW429.23 g/mol
LogP1.00
Rot. Bonds4

About 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide

1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide (PubChem CID 45265397) has the molecular formula C15H17BrN4O6 and a molecular weight of 429.23 g/mol. Its IUPAC name is 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide
PubChem CID45265397
Molecular FormulaC15H17BrN4O6
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1CCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H16N4O6.BrH/c20-13-14(21)17-11-6-12(19(24)25)9(5-10(11)16-13)7-18-3-1-8(2-4-18)15(22)23;/h5-6,8H,1-4,7H2,(H,16,20)(H,17,21)(H,22,23);1H
InChIKeyKTXIEQKNEKLNTQ-UHFFFAOYSA-N
XLogP1.00
TPSA149.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide with MolForge

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Related Compounds

6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 45265463
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 45262758
1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid
CID 18706318
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 151072726
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
CID 122035703

Frequently Asked Questions

What is the IUPAC name of 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide?
The IUPAC name of 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide (CID 45265397) is 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide.
What is the SMILES notation for 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide?
The canonical SMILES for 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide is Br.O=C(O)C1CCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide?
The InChIKey is KTXIEQKNEKLNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6.BrH/c20-13-14(21)17-11-6-12(19(24)25)9(5-10(11)16-13)7-18-3-1-8(2-4-18)15(22)23;/h5-6,8H,1-4,7H2,(H,16,20)(H,17,21)(H,22,23);1H.
What are the key properties of 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide?
1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide has a molecular weight of 429.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide is sourced from PubChem (CID 45265397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).