7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione

C14H17N5O4 — CID 173306739

IUPAC7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CNN3CCCCC3)c2[nH]c1=O
InChIInChI=1S/C14H17N5O4/c20-13-14(21)17-12-9(8-15-18-4-2-1-3-5-18)6-10(19(22)23)7-11(12)16-13/h6-7,15H,1-5,8H2,(H,16,20)(H,17,21)
InChIKeyLMUOHHNOHUDNOE-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.62
Rot. Bonds4

About 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione

7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 173306739) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID173306739
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CNN3CCCCC3)c2[nH]c1=O
InChIInChI=1S/C14H17N5O4/c20-13-14(21)17-12-9(8-15-18-4-2-1-3-5-18)6-10(19(22)23)7-11(12)16-13/h6-7,15H,1-5,8H2,(H,16,20)(H,17,21)
InChIKeyLMUOHHNOHUDNOE-UHFFFAOYSA-N
XLogP0.62
TPSA124.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.62
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'}

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Related Compounds

7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
CID 18706345
7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide
CID 18706669
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 18706490
5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 18706668
7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 139812183
7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 18706540
2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
CID 174434793
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxamide;hydrobromide
CID 18706664
1-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]piperidine-4-carboxylic acid
CID 18706318
7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706473
5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 151810187

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 173306739) is 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])cc(CNN3CCCCC3)c2[nH]c1=O.
What is the InChIKey of 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is LMUOHHNOHUDNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c20-13-14(21)17-12-9(8-15-18-4-2-1-3-5-18)6-10(19(22)23)7-11(12)16-13/h6-7,15H,1-5,8H2,(H,16,20)(H,17,21).
What are the key properties of 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 319.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 173306739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).