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

C14H12BrN5O4 — CID 18706695

IUPAC7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3cccnc3)c2[nH]c1=O
InChIInChI=1S/C14H11N5O4.BrH/c20-13-14(21)18-12-8(6-16-9-2-1-3-15-7-9)4-10(19(22)23)5-11(12)17-13;/h1-5,7,16H,6H2,(H,17,20)(H,18,21);1H
InChIKeyREDGFUJNAOMQCX-UHFFFAOYSA-N
MW394.19 g/mol
LogP1.71
Rot. Bonds4

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

7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (PubChem CID 18706695) has the molecular formula C14H12BrN5O4 and a molecular weight of 394.19 g/mol. Its IUPAC name is 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.

Molecular Properties

Compound Name7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
PubChem CID18706695
Molecular FormulaC14H12BrN5O4
Molecular Weight394.19 g/mol
Exact Mass393.01
IUPAC Name7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3cccnc3)c2[nH]c1=O
InChIInChI=1S/C14H11N5O4.BrH/c20-13-14(21)18-12-8(6-16-9-2-1-3-15-7-9)4-10(19(22)23)5-11(12)17-13;/h1-5,7,16H,6H2,(H,17,20)(H,18,21);1H
InChIKeyREDGFUJNAOMQCX-UHFFFAOYSA-N
XLogP1.71
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.19
LogP ≤ 51.71
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 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The IUPAC name of 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (CID 18706695) is 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.
What is the SMILES notation for 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The canonical SMILES for 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is Br.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3cccnc3)c2[nH]c1=O.
What is the InChIKey of 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The InChIKey is REDGFUJNAOMQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4.BrH/c20-13-14(21)18-12-8(6-16-9-2-1-3-15-7-9)4-10(19(22)23)5-11(12)17-13;/h1-5,7,16H,6H2,(H,17,20)(H,18,21);1H.
What are the key properties of 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide has a molecular weight of 394.19 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[(pyridin-3-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is sourced from PubChem (CID 18706695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).