1-amino-3-(2,4-dinitrophenyl)urea

C7H7N5O5 — CID 3630608

IUPAC1-amino-3-(2,4-dinitrophenyl)urea
SMILESNNC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N5O5/c8-10-7(13)9-5-2-1-4(11(14)15)3-6(5)12(16)17/h1-3H,8H2,(H2,9,10,13)
InChIKeyGVQACLHWNTVJSP-UHFFFAOYSA-N
MW241.16 g/mol
LogP0.50
Rot. Bonds3

About 1-amino-3-(2,4-dinitrophenyl)urea

1-amino-3-(2,4-dinitrophenyl)urea (PubChem CID 3630608) has the molecular formula C7H7N5O5 and a molecular weight of 241.16 g/mol. Its IUPAC name is 1-amino-3-(2,4-dinitrophenyl)urea.

Molecular Properties

Compound Name1-amino-3-(2,4-dinitrophenyl)urea
PubChem CID3630608
Molecular FormulaC7H7N5O5
Molecular Weight241.16 g/mol
Exact Mass241.04
IUPAC Name1-amino-3-(2,4-dinitrophenyl)urea
SMILESNNC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N5O5/c8-10-7(13)9-5-2-1-4(11(14)15)3-6(5)12(16)17/h1-3H,8H2,(H2,9,10,13)
InChIKeyGVQACLHWNTVJSP-UHFFFAOYSA-N
XLogP0.50
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,4-dinitrophenyl)urea?
The IUPAC name of 1-amino-3-(2,4-dinitrophenyl)urea (CID 3630608) is 1-amino-3-(2,4-dinitrophenyl)urea.
What is the SMILES notation for 1-amino-3-(2,4-dinitrophenyl)urea?
The canonical SMILES for 1-amino-3-(2,4-dinitrophenyl)urea is NNC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-amino-3-(2,4-dinitrophenyl)urea?
The InChIKey is GVQACLHWNTVJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O5/c8-10-7(13)9-5-2-1-4(11(14)15)3-6(5)12(16)17/h1-3H,8H2,(H2,9,10,13).
What are the key properties of 1-amino-3-(2,4-dinitrophenyl)urea?
1-amino-3-(2,4-dinitrophenyl)urea has a molecular weight of 241.16 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,4-dinitrophenyl)urea is sourced from PubChem (CID 3630608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).