1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea

C12H14ClN3O — CID 146109519

IUPAC1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea
SMILESO=C(Nc1cncc(Cl)c1)NC1CC2(CC2)C1
InChIInChI=1S/C12H14ClN3O/c13-8-3-9(7-14-6-8)15-11(17)16-10-4-12(5-10)1-2-12/h3,6-7,10H,1-2,4-5H2,(H2,15,16,17)
InChIKeyIYMSKRWAXIUFPC-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.80
Rot. Bonds2

About 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea

1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea (PubChem CID 146109519) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea.

Molecular Properties

Compound Name1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea
PubChem CID146109519
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea
SMILESO=C(Nc1cncc(Cl)c1)NC1CC2(CC2)C1
InChIInChI=1S/C12H14ClN3O/c13-8-3-9(7-14-6-8)15-11(17)16-10-4-12(5-10)1-2-12/h3,6-7,10H,1-2,4-5H2,(H2,15,16,17)
InChIKeyIYMSKRWAXIUFPC-UHFFFAOYSA-N
XLogP2.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(6-chloro-3-pyridinyl)-3-(3-fluoro-3-methylcyclobutyl)urea
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CID 172625197
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1-(3-chloro-5-methylphenyl)-3-cyclohexylurea
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea?
The IUPAC name of 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea (CID 146109519) is 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea.
What is the SMILES notation for 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea?
The canonical SMILES for 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea is O=C(Nc1cncc(Cl)c1)NC1CC2(CC2)C1.
What is the InChIKey of 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea?
The InChIKey is IYMSKRWAXIUFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-8-3-9(7-14-6-8)15-11(17)16-10-4-12(5-10)1-2-12/h3,6-7,10H,1-2,4-5H2,(H2,15,16,17).
What are the key properties of 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea?
1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea has a molecular weight of 251.72 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-pyridinyl)-3-spiro[2.3]hexan-5-ylurea is sourced from PubChem (CID 146109519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).