1,3-bis(4-nitroanilino)urea

C13H12N6O5 — CID 4043031

IUPAC1,3-bis(4-nitroanilino)urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N6O5/c20-13(16-14-9-1-5-11(6-2-9)18(21)22)17-15-10-3-7-12(8-4-10)19(23)24/h1-8,14-15H,(H2,16,17,20)
InChIKeyCEMQVKAEUMRRQJ-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.16
Rot. Bonds6

About 1,3-bis(4-nitroanilino)urea

1,3-bis(4-nitroanilino)urea (PubChem CID 4043031) has the molecular formula C13H12N6O5 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1,3-bis(4-nitroanilino)urea.

Molecular Properties

Compound Name1,3-bis(4-nitroanilino)urea
PubChem CID4043031
Molecular FormulaC13H12N6O5
Molecular Weight332.28 g/mol
Exact Mass332.09
IUPAC Name1,3-bis(4-nitroanilino)urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N6O5/c20-13(16-14-9-1-5-11(6-2-9)18(21)22)17-15-10-3-7-12(8-4-10)19(23)24/h1-8,14-15H,(H2,16,17,20)
InChIKeyCEMQVKAEUMRRQJ-UHFFFAOYSA-N
XLogP2.16
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1,3-bis(4-nitroanilino)urea?
The IUPAC name of 1,3-bis(4-nitroanilino)urea (CID 4043031) is 1,3-bis(4-nitroanilino)urea.
What is the SMILES notation for 1,3-bis(4-nitroanilino)urea?
The canonical SMILES for 1,3-bis(4-nitroanilino)urea is O=C(NNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3-bis(4-nitroanilino)urea?
The InChIKey is CEMQVKAEUMRRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O5/c20-13(16-14-9-1-5-11(6-2-9)18(21)22)17-15-10-3-7-12(8-4-10)19(23)24/h1-8,14-15H,(H2,16,17,20).
What are the key properties of 1,3-bis(4-nitroanilino)urea?
1,3-bis(4-nitroanilino)urea has a molecular weight of 332.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-nitroanilino)urea is sourced from PubChem (CID 4043031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).