benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid

C30H28N4O4 — CID 160851609

IUPACbenzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid
SMILESNc1ccccc1N.O=C(O)C(=O)Cc1ccccc1.O=c1[nH]c2ccccc2nc1Cc1ccccc1
InChIInChI=1S/C15H12N2O.C9H8O3.C6H8N2/c18-15-14(10-11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15;10-8(9(11)12)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8/h1-9H,10H2,(H,17,18);1-5H,6H2,(H,11,12);1-4H,7-8H2
InChIKeySJIGCZKOMCLBLM-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.25
Rot. Bonds5

About benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid

benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid (PubChem CID 160851609) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Namebenzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid
PubChem CID160851609
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Namebenzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid
SMILESNc1ccccc1N.O=C(O)C(=O)Cc1ccccc1.O=c1[nH]c2ccccc2nc1Cc1ccccc1
InChIInChI=1S/C15H12N2O.C9H8O3.C6H8N2/c18-15-14(10-11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15;10-8(9(11)12)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8/h1-9H,10H2,(H,17,18);1-5H,6H2,(H,11,12);1-4H,7-8H2
InChIKeySJIGCZKOMCLBLM-UHFFFAOYSA-N
XLogP4.25
TPSA152.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 15531658
3-[2-(furan-2-yl)-2-oxoethyl]-1H-quinoxalin-2-one
CID 121209654
N-[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 11709106
[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate
CID 13004252
2-(5-benzyl-3-methyl-6-oxo-1H-pyrazin-2-yl)acetic acid
CID 10634935
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248
3-[(3-bromo-4-methoxyphenyl)methyl]-1H-quinoxalin-2-one
CID 15995556
benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 159329094
(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 1300937
N-(3-nitrophenyl)-2-(3-oxo-4H-quinoxalin-2-yl)acetamide
CID 10314160
1-[(3-oxo-4H-quinoxalin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43442128

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid?
The IUPAC name of benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid (CID 160851609) is benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid.
What is the SMILES notation for benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid?
The canonical SMILES for benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid is Nc1ccccc1N.O=C(O)C(=O)Cc1ccccc1.O=c1[nH]c2ccccc2nc1Cc1ccccc1.
What is the InChIKey of benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid?
The InChIKey is SJIGCZKOMCLBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C9H8O3.C6H8N2/c18-15-14(10-11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15;10-8(9(11)12)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8/h1-9H,10H2,(H,17,18);1-5H,6H2,(H,11,12);1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid?
benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid has a molecular weight of 508.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 160851609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).