1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea

C13H14N6O5 — CID 22948562

IUPAC1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea
SMILESNOOc1ccc(NNC(=O)NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H14N6O5/c14-24-23-12-7-3-10(4-8-12)16-18-13(20)17-15-9-1-5-11(6-2-9)19(21)22/h1-8,15-16H,14H2,(H2,17,18,20)
InChIKeyYGPNOYYGARQBOG-UHFFFAOYSA-N
MW334.29 g/mol
LogP1.43
Rot. Bonds7

About 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea

1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea (PubChem CID 22948562) has the molecular formula C13H14N6O5 and a molecular weight of 334.29 g/mol. Its IUPAC name is 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea.

Molecular Properties

Compound Name1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea
PubChem CID22948562
Molecular FormulaC13H14N6O5
Molecular Weight334.29 g/mol
Exact Mass334.10
IUPAC Name1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea
SMILESNOOc1ccc(NNC(=O)NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H14N6O5/c14-24-23-12-7-3-10(4-8-12)16-18-13(20)17-15-9-1-5-11(6-2-9)19(21)22/h1-8,15-16H,14H2,(H2,17,18,20)
InChIKeyYGPNOYYGARQBOG-UHFFFAOYSA-N
XLogP1.43
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[(4-nitroanilino)carbamoyl]acetamide
CID 71375183
2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
CID 59053947
(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
CID 59053946
2-(4-nitrophenoxy)-N'-phenylacetohydrazide
CID 739659
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitroanilino) carbonochloridate
CID 123545253
2-(3,4-dimethylphenoxy)-N'-(4-nitrophenyl)acetohydrazide
CID 4682607
O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine
CID 18719525
(4-nitrophenyl) ethaneperoxoate
CID 14923215
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
N'-(4-nitrophenyl)pyridine-4-carbohydrazide
CID 21205889

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea?
The IUPAC name of 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea (CID 22948562) is 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea.
What is the SMILES notation for 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea?
The canonical SMILES for 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea is NOOc1ccc(NNC(=O)NNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea?
The InChIKey is YGPNOYYGARQBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O5/c14-24-23-12-7-3-10(4-8-12)16-18-13(20)17-15-9-1-5-11(6-2-9)19(21)22/h1-8,15-16H,14H2,(H2,17,18,20).
What are the key properties of 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea?
1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea has a molecular weight of 334.29 g/mol, XLogP of 1.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea is sourced from PubChem (CID 22948562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).