7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide

C15H15Br2N5O4 — CID 18706669

IUPAC7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide
SMILESBr.Br.O=c1[nH]c2cc([N+](=O)[O-])cc(CNCc3ccncc3)c2[nH]c1=O
InChIInChI=1S/C15H13N5O4.2BrH/c21-14-15(22)19-13-10(5-11(20(23)24)6-12(13)18-14)8-17-7-9-1-3-16-4-2-9;;/h1-6,17H,7-8H2,(H,18,21)(H,19,22);2*1H
InChIKeyUGJJLURPYCOMIJ-UHFFFAOYSA-N
MW489.12 g/mol
LogP1.97
Rot. Bonds5

About 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide

7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide (PubChem CID 18706669) has the molecular formula C15H15Br2N5O4 and a molecular weight of 489.12 g/mol. Its IUPAC name is 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide.

Molecular Properties

Compound Name7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide
PubChem CID18706669
Molecular FormulaC15H15Br2N5O4
Molecular Weight489.12 g/mol
Exact Mass486.95
IUPAC Name7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide
SMILESBr.Br.O=c1[nH]c2cc([N+](=O)[O-])cc(CNCc3ccncc3)c2[nH]c1=O
InChIInChI=1S/C15H13N5O4.2BrH/c21-14-15(22)19-13-10(5-11(20(23)24)6-12(13)18-14)8-17-7-9-1-3-16-4-2-9;;/h1-6,17H,7-8H2,(H,18,21)(H,19,22);2*1H
InChIKeyUGJJLURPYCOMIJ-UHFFFAOYSA-N
XLogP1.97
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.12
LogP ≤ 51.97
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

2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
CID 18706345
7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 173306739
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706473
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid
CID 18706348
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide
CID 70271843
5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
CID 57119351
N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
CID 54202406
7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706640

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide?
The IUPAC name of 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide (CID 18706669) is 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide.
What is the SMILES notation for 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide?
The canonical SMILES for 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide is Br.Br.O=c1[nH]c2cc([N+](=O)[O-])cc(CNCc3ccncc3)c2[nH]c1=O.
What is the InChIKey of 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide?
The InChIKey is UGJJLURPYCOMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4.2BrH/c21-14-15(22)19-13-10(5-11(20(23)24)6-12(13)18-14)8-17-7-9-1-3-16-4-2-9;;/h1-6,17H,7-8H2,(H,18,21)(H,19,22);2*1H.
What are the key properties of 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide?
7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide has a molecular weight of 489.12 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide is sourced from PubChem (CID 18706669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).