1-(2-chloro-3-pyridinyl)-1-methylurea

C7H8ClN3O — CID 87395071

IUPAC1-(2-chloro-3-pyridinyl)-1-methylurea
SMILESCN(C(N)=O)c1cccnc1Cl
InChIInChI=1S/C7H8ClN3O/c1-11(7(9)12)5-3-2-4-10-6(5)8/h2-4H,1H3,(H2,9,12)
InChIKeyKDPAHCNMJIHBME-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.25
Rot. Bonds1

About 1-(2-chloro-3-pyridinyl)-1-methylurea

1-(2-chloro-3-pyridinyl)-1-methylurea (PubChem CID 87395071) has the molecular formula C7H8ClN3O and a molecular weight of 185.61 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-1-methylurea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-1-methylurea
PubChem CID87395071
Molecular FormulaC7H8ClN3O
Molecular Weight185.61 g/mol
Exact Mass185.04
IUPAC Name1-(2-chloro-3-pyridinyl)-1-methylurea
SMILESCN(C(N)=O)c1cccnc1Cl
InChIInChI=1S/C7H8ClN3O/c1-11(7(9)12)5-3-2-4-10-6(5)8/h2-4H,1H3,(H2,9,12)
InChIKeyKDPAHCNMJIHBME-UHFFFAOYSA-N
XLogP1.25
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-1-methylurea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-1-methylurea (CID 87395071) is 1-(2-chloro-3-pyridinyl)-1-methylurea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-1-methylurea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-1-methylurea is CN(C(N)=O)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-1-methylurea?
The InChIKey is KDPAHCNMJIHBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O/c1-11(7(9)12)5-3-2-4-10-6(5)8/h2-4H,1H3,(H2,9,12).
What are the key properties of 1-(2-chloro-3-pyridinyl)-1-methylurea?
1-(2-chloro-3-pyridinyl)-1-methylurea has a molecular weight of 185.61 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-1-methylurea is sourced from PubChem (CID 87395071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).