1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea

C12H11ClN3O+ — CID 22749057

IUPAC1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea
SMILESO=C(Nc1ccc(Cl)cc1)N[n+]1ccccc1
InChIInChI=1S/C12H10ClN3O/c13-10-4-6-11(7-5-10)14-12(17)15-16-8-2-1-3-9-16/h1-9H,(H-,14,15,17)/p+1
InChIKeyNBMGZKMLFVDJRC-UHFFFAOYSA-O
MW248.69 g/mol
LogP2.40
Rot. Bonds2

About 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea

1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea (PubChem CID 22749057) has the molecular formula C12H11ClN3O+ and a molecular weight of 248.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea
PubChem CID22749057
Molecular FormulaC12H11ClN3O+
Molecular Weight248.69 g/mol
Exact Mass248.06
IUPAC Name1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea
SMILESO=C(Nc1ccc(Cl)cc1)N[n+]1ccccc1
InChIInChI=1S/C12H10ClN3O/c13-10-4-6-11(7-5-10)14-12(17)15-16-8-2-1-3-9-16/h1-9H,(H-,14,15,17)/p+1
InChIKeyNBMGZKMLFVDJRC-UHFFFAOYSA-O
XLogP2.40
TPSA45.01 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea
CID 22748959
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
1-anilino-3-(4-chlorophenyl)urea
CID 4167003
1-(4-chlorophenyl)-3-(4-phenyldiazenylphenyl)urea
CID 4677729
1-(4-chlorophenyl)-3-[3-(2,6-dichlorophenyl)phenyl]urea
CID 135376465
CID 123176042
CID 123176042
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
1-(4-chlorophenyl)-3-(N-phenylanilino)urea
CID 4149546
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
N-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-2-phenylacetamide
CID 17235520
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea?
The IUPAC name of 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea (CID 22749057) is 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea?
The canonical SMILES for 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea is O=C(Nc1ccc(Cl)cc1)N[n+]1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea?
The InChIKey is NBMGZKMLFVDJRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10ClN3O/c13-10-4-6-11(7-5-10)14-12(17)15-16-8-2-1-3-9-16/h1-9H,(H-,14,15,17)/p+1.
What are the key properties of 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea?
1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea has a molecular weight of 248.69 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea is sourced from PubChem (CID 22749057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).