1-(4-bromophenyl)-1-nitrosourea

C7H6BrN3O2 — CID 86059761

IUPAC1-(4-bromophenyl)-1-nitrosourea
SMILESNC(=O)N(N=O)c1ccc(Br)cc1
InChIInChI=1S/C7H6BrN3O2/c8-5-1-3-6(4-2-5)11(10-13)7(9)12/h1-4H,(H2,9,12)
InChIKeyBXYHKSRLPNAZAK-UHFFFAOYSA-N
MW244.05 g/mol
LogP2.02
Rot. Bonds2

About 1-(4-bromophenyl)-1-nitrosourea

1-(4-bromophenyl)-1-nitrosourea (PubChem CID 86059761) has the molecular formula C7H6BrN3O2 and a molecular weight of 244.05 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-nitrosourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-nitrosourea
PubChem CID86059761
Molecular FormulaC7H6BrN3O2
Molecular Weight244.05 g/mol
Exact Mass242.96
IUPAC Name1-(4-bromophenyl)-1-nitrosourea
SMILESNC(=O)N(N=O)c1ccc(Br)cc1
InChIInChI=1S/C7H6BrN3O2/c8-5-1-3-6(4-2-5)11(10-13)7(9)12/h1-4H,(H2,9,12)
InChIKeyBXYHKSRLPNAZAK-UHFFFAOYSA-N
XLogP2.02
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.05
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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-bromophenyl)-1-nitrosourea?
The IUPAC name of 1-(4-bromophenyl)-1-nitrosourea (CID 86059761) is 1-(4-bromophenyl)-1-nitrosourea.
What is the SMILES notation for 1-(4-bromophenyl)-1-nitrosourea?
The canonical SMILES for 1-(4-bromophenyl)-1-nitrosourea is NC(=O)N(N=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-nitrosourea?
The InChIKey is BXYHKSRLPNAZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3O2/c8-5-1-3-6(4-2-5)11(10-13)7(9)12/h1-4H,(H2,9,12).
What are the key properties of 1-(4-bromophenyl)-1-nitrosourea?
1-(4-bromophenyl)-1-nitrosourea has a molecular weight of 244.05 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-nitrosourea is sourced from PubChem (CID 86059761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).