1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea

C15H9N5O5 — CID 67800587

IUPAC1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea
SMILESO=C(NN=c1c(=O)c2cccc([N+](=O)[O-])c2c1=O)Nc1ccncc1
InChIInChI=1S/C15H9N5O5/c21-13-9-2-1-3-10(20(24)25)11(9)14(22)12(13)18-19-15(23)17-8-4-6-16-7-5-8/h1-7H,(H2,16,17,19,23)
InChIKeyXUZMOFGPCWXDQU-UHFFFAOYSA-N
MW339.27 g/mol
LogP0.38
Rot. Bonds3

About 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea

1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea (PubChem CID 67800587) has the molecular formula C15H9N5O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea
PubChem CID67800587
Molecular FormulaC15H9N5O5
Molecular Weight339.27 g/mol
Exact Mass339.06
IUPAC Name1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea
SMILESO=C(NN=c1c(=O)c2cccc([N+](=O)[O-])c2c1=O)Nc1ccncc1
InChIInChI=1S/C15H9N5O5/c21-13-9-2-1-3-10(20(24)25)11(9)14(22)12(13)18-19-15(23)17-8-4-6-16-7-5-8/h1-7H,(H2,16,17,19,23)
InChIKeyXUZMOFGPCWXDQU-UHFFFAOYSA-N
XLogP0.38
TPSA143.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
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-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea?
The IUPAC name of 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea (CID 67800587) is 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea is O=C(NN=c1c(=O)c2cccc([N+](=O)[O-])c2c1=O)Nc1ccncc1.
What is the InChIKey of 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea?
The InChIKey is XUZMOFGPCWXDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O5/c21-13-9-2-1-3-10(20(24)25)11(9)14(22)12(13)18-19-15(23)17-8-4-6-16-7-5-8/h1-7H,(H2,16,17,19,23).
What are the key properties of 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea?
1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea has a molecular weight of 339.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitro-1,3-dioxoinden-2-ylidene)amino]-3-pyridin-4-ylurea is sourced from PubChem (CID 67800587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).