[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea

C12H15BrN4O3 — CID 133344994

IUPAC[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15BrN4O3/c13-8-1-2-10(11(7-8)17(19)20)16-5-3-9(4-6-16)15-12(14)18/h1-2,7,9H,3-6H2,(H3,14,15,18)
InChIKeyFHNURFKCJIUTEL-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.99
Rot. Bonds3

About [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea

[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea (PubChem CID 133344994) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
PubChem CID133344994
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15BrN4O3/c13-8-1-2-10(11(7-8)17(19)20)16-5-3-9(4-6-16)15-12(14)18/h1-2,7,9H,3-6H2,(H3,14,15,18)
InChIKeyFHNURFKCJIUTEL-UHFFFAOYSA-N
XLogP1.99
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-2-nitrophenyl)piperidin-4-yl]urea?
The IUPAC name of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea (CID 133344994) is [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea.
What is the SMILES notation for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea?
The canonical SMILES for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea is NC(=O)NC1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea?
The InChIKey is FHNURFKCJIUTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c13-8-1-2-10(11(7-8)17(19)20)16-5-3-9(4-6-16)15-12(14)18/h1-2,7,9H,3-6H2,(H3,14,15,18).
What are the key properties of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea?
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea has a molecular weight of 343.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea is sourced from PubChem (CID 133344994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).