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

C18H17BrN4O6 — CID 70271843

IUPAC3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide
SMILESBr.O=C(O)CC(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1
InChIInChI=1S/C18H16N4O6.BrH/c23-15(24)8-13(10-4-2-1-3-5-10)19-9-11-6-12(22(27)28)7-14-16(11)21-18(26)17(25)20-14;/h1-7,13,19H,8-9H2,(H,20,25)(H,21,26)(H,23,24);1H
InChIKeyULASRNHSRWOVRI-UHFFFAOYSA-N
MW465.26 g/mol
LogP2.01
Rot. Bonds7

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

3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide (PubChem CID 70271843) has the molecular formula C18H17BrN4O6 and a molecular weight of 465.26 g/mol. Its IUPAC name is 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide.

Molecular Properties

Compound Name3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide
PubChem CID70271843
Molecular FormulaC18H17BrN4O6
Molecular Weight465.26 g/mol
Exact Mass464.03
IUPAC Name3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide
SMILESBr.O=C(O)CC(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1
InChIInChI=1S/C18H16N4O6.BrH/c23-15(24)8-13(10-4-2-1-3-5-10)19-9-11-6-12(22(27)28)7-14-16(11)21-18(26)17(25)20-14;/h1-7,13,19H,8-9H2,(H,20,25)(H,21,26)(H,23,24);1H
InChIKeyULASRNHSRWOVRI-UHFFFAOYSA-N
XLogP2.01
TPSA158.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 52.01
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

3-[(2-oxo-1H-quinolin-3-yl)methylamino]-3-phenylpropanoic acid
CID 166226957
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
CID 18706345
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706640
methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate
CID 174394769
5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
CID 57119351
2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 18706657
(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide
CID 54456058
2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
CID 174434793
7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide
CID 18706669
4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid
CID 18706348
N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
CID 54202406

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide?
The IUPAC name of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide (CID 70271843) is 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide.
What is the SMILES notation for 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide?
The canonical SMILES for 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide is Br.O=C(O)CC(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1.
What is the InChIKey of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide?
The InChIKey is ULASRNHSRWOVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6.BrH/c23-15(24)8-13(10-4-2-1-3-5-10)19-9-11-6-12(22(27)28)7-14-16(11)21-18(26)17(25)20-14;/h1-7,13,19H,8-9H2,(H,20,25)(H,21,26)(H,23,24);1H.
What are the key properties of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide?
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide has a molecular weight of 465.26 g/mol, XLogP of 2.01, 7 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]-3-phenylpropanoic acid;hydrobromide is sourced from PubChem (CID 70271843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).