3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid

C16H18N4O6 — CID 18706490

IUPAC3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C16H18N4O6/c21-14-15(22)19-13-9(5-11(20(25)26)6-12(13)18-14)7-17-10-3-1-2-8(4-10)16(23)24/h5-6,8,10,17H,1-4,7H2,(H,18,21)(H,19,22)(H,23,24)
InChIKeyVWRKNNHQNMGINW-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.86
Rot. Bonds5

About 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid

3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 18706490) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID18706490
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C16H18N4O6/c21-14-15(22)19-13-9(5-11(20(25)26)6-12(13)18-14)7-17-10-3-1-2-8(4-10)16(23)24/h5-6,8,10,17H,1-4,7H2,(H,18,21)(H,19,22)(H,23,24)
InChIKeyVWRKNNHQNMGINW-UHFFFAOYSA-N
XLogP0.86
TPSA158.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.86
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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Related Compounds

2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide
CID 18706664
7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 173306739
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
CID 18706345
1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid
CID 18706318
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
CID 174434793
2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 18706657
5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 18706668
methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate
CID 174394769
7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706473
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 66155503
7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide
CID 18706669

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid (CID 18706490) is 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1.
What is the InChIKey of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VWRKNNHQNMGINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6/c21-14-15(22)19-13-9(5-11(20(25)26)6-12(13)18-14)7-17-10-3-1-2-8(4-10)16(23)24/h5-6,8,10,17H,1-4,7H2,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid?
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 362.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18706490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).