2-(5-fluoro-2-nitroanilino)ethylurea

C9H11FN4O3 — CID 83114042

IUPAC2-(5-fluoro-2-nitroanilino)ethylurea
SMILESNC(=O)NCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11FN4O3/c10-6-1-2-8(14(16)17)7(5-6)12-3-4-13-9(11)15/h1-2,5,12H,3-4H2,(H3,11,13,15)
InChIKeyHHAFARBICCQZBI-UHFFFAOYSA-N
MW242.21 g/mol
LogP0.81
Rot. Bonds5

About 2-(5-fluoro-2-nitroanilino)ethylurea

2-(5-fluoro-2-nitroanilino)ethylurea (PubChem CID 83114042) has the molecular formula C9H11FN4O3 and a molecular weight of 242.21 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitroanilino)ethylurea.

Molecular Properties

Compound Name2-(5-fluoro-2-nitroanilino)ethylurea
PubChem CID83114042
Molecular FormulaC9H11FN4O3
Molecular Weight242.21 g/mol
Exact Mass242.08
IUPAC Name2-(5-fluoro-2-nitroanilino)ethylurea
SMILESNC(=O)NCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11FN4O3/c10-6-1-2-8(14(16)17)7(5-6)12-3-4-13-9(11)15/h1-2,5,12H,3-4H2,(H3,11,13,15)
InChIKeyHHAFARBICCQZBI-UHFFFAOYSA-N
XLogP0.81
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
CID 62376068
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline
CID 63238025

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitroanilino)ethylurea?
The IUPAC name of 2-(5-fluoro-2-nitroanilino)ethylurea (CID 83114042) is 2-(5-fluoro-2-nitroanilino)ethylurea.
What is the SMILES notation for 2-(5-fluoro-2-nitroanilino)ethylurea?
The canonical SMILES for 2-(5-fluoro-2-nitroanilino)ethylurea is NC(=O)NCCNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-fluoro-2-nitroanilino)ethylurea?
The InChIKey is HHAFARBICCQZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O3/c10-6-1-2-8(14(16)17)7(5-6)12-3-4-13-9(11)15/h1-2,5,12H,3-4H2,(H3,11,13,15).
What are the key properties of 2-(5-fluoro-2-nitroanilino)ethylurea?
2-(5-fluoro-2-nitroanilino)ethylurea has a molecular weight of 242.21 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitroanilino)ethylurea is sourced from PubChem (CID 83114042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).