1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea

C12H10FN5O3 — CID 22305425

IUPAC1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea
SMILESNC(=O)N(Nc1ncccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C12H10FN5O3/c13-8-3-5-9(6-4-8)17(12(14)19)16-11-10(18(20)21)2-1-7-15-11/h1-7H,(H2,14,19)(H,15,16)
InChIKeyNKNLNDNXERQWEP-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea

1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea (PubChem CID 22305425) has the molecular formula C12H10FN5O3 and a molecular weight of 291.24 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea
PubChem CID22305425
Molecular FormulaC12H10FN5O3
Molecular Weight291.24 g/mol
Exact Mass291.08
IUPAC Name1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea
SMILESNC(=O)N(Nc1ncccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C12H10FN5O3/c13-8-3-5-9(6-4-8)17(12(14)19)16-11-10(18(20)21)2-1-7-15-11/h1-7H,(H2,14,19)(H,15,16)
InChIKeyNKNLNDNXERQWEP-UHFFFAOYSA-N
XLogP2.04
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea?
The IUPAC name of 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea (CID 22305425) is 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea?
The canonical SMILES for 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea is NC(=O)N(Nc1ncccc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea?
The InChIKey is NKNLNDNXERQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O3/c13-8-3-5-9(6-4-8)17(12(14)19)16-11-10(18(20)21)2-1-7-15-11/h1-7H,(H2,14,19)(H,15,16).
What are the key properties of 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea?
1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea has a molecular weight of 291.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[(3-nitro-2-pyridinyl)amino]urea is sourced from PubChem (CID 22305425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).