2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide

C16H20BrN5O5 — CID 18706664

IUPAC2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide
SMILESBr.NC(=O)C1CCCCC1NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C16H19N5O5.BrH/c17-14(22)10-3-1-2-4-11(10)18-7-8-5-9(21(25)26)6-12-13(8)20-16(24)15(23)19-12;/h5-6,10-11,18H,1-4,7H2,(H2,17,22)(H,19,23)(H,20,24);1H
InChIKeyHCNWYMZQUIATSP-UHFFFAOYSA-N
MW442.27 g/mol
LogP0.84
Rot. Bonds5

About 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide

2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide (PubChem CID 18706664) has the molecular formula C16H20BrN5O5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide.

Molecular Properties

Compound Name2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide
PubChem CID18706664
Molecular FormulaC16H20BrN5O5
Molecular Weight442.27 g/mol
Exact Mass441.06
IUPAC Name2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide
SMILESBr.NC(=O)C1CCCCC1NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C16H19N5O5.BrH/c17-14(22)10-3-1-2-4-11(10)18-7-8-5-9(21(25)26)6-12-13(8)20-16(24)15(23)19-12;/h5-6,10-11,18H,1-4,7H2,(H2,17,22)(H,19,23)(H,20,24);1H
InChIKeyHCNWYMZQUIATSP-UHFFFAOYSA-N
XLogP0.84
TPSA163.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 50.84
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide?
The IUPAC name of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide (CID 18706664) is 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide.
What is the SMILES notation for 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide?
The canonical SMILES for 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide is Br.NC(=O)C1CCCCC1NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide?
The InChIKey is HCNWYMZQUIATSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5.BrH/c17-14(22)10-3-1-2-4-11(10)18-7-8-5-9(21(25)26)6-12-13(8)20-16(24)15(23)19-12;/h5-6,10-11,18H,1-4,7H2,(H2,17,22)(H,19,23)(H,20,24);1H.
What are the key properties of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide?
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide has a molecular weight of 442.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide is sourced from PubChem (CID 18706664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).