1-(3-bromoanilino)-3-methylurea

C8H10BrN3O — CID 131019959

IUPAC1-(3-bromoanilino)-3-methylurea
SMILESCNC(=O)NNc1cccc(Br)c1
InChIInChI=1S/C8H10BrN3O/c1-10-8(13)12-11-7-4-2-3-6(9)5-7/h2-5,11H,1H3,(H2,10,12,13)
InChIKeyZFRDWLGFHVKEKH-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.71
Rot. Bonds2

About 1-(3-bromoanilino)-3-methylurea

1-(3-bromoanilino)-3-methylurea (PubChem CID 131019959) has the molecular formula C8H10BrN3O and a molecular weight of 244.09 g/mol. Its IUPAC name is 1-(3-bromoanilino)-3-methylurea.

Molecular Properties

Compound Name1-(3-bromoanilino)-3-methylurea
PubChem CID131019959
Molecular FormulaC8H10BrN3O
Molecular Weight244.09 g/mol
Exact Mass243.00
IUPAC Name1-(3-bromoanilino)-3-methylurea
SMILESCNC(=O)NNc1cccc(Br)c1
InChIInChI=1S/C8H10BrN3O/c1-10-8(13)12-11-7-4-2-3-6(9)5-7/h2-5,11H,1H3,(H2,10,12,13)
InChIKeyZFRDWLGFHVKEKH-UHFFFAOYSA-N
XLogP1.71
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-3-methylurea?
The IUPAC name of 1-(3-bromoanilino)-3-methylurea (CID 131019959) is 1-(3-bromoanilino)-3-methylurea.
What is the SMILES notation for 1-(3-bromoanilino)-3-methylurea?
The canonical SMILES for 1-(3-bromoanilino)-3-methylurea is CNC(=O)NNc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromoanilino)-3-methylurea?
The InChIKey is ZFRDWLGFHVKEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O/c1-10-8(13)12-11-7-4-2-3-6(9)5-7/h2-5,11H,1H3,(H2,10,12,13).
What are the key properties of 1-(3-bromoanilino)-3-methylurea?
1-(3-bromoanilino)-3-methylurea has a molecular weight of 244.09 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-3-methylurea is sourced from PubChem (CID 131019959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).