1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea

C13H13ClN3O+ — CID 22748959

IUPAC1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea
SMILESCc1cc(Cl)ccc1NC(=O)N[n+]1ccccc1
InChIInChI=1S/C13H12ClN3O/c1-10-9-11(14)5-6-12(10)15-13(18)16-17-7-3-2-4-8-17/h2-9H,1H3,(H-,15,16,18)/p+1
InChIKeyPXJJNBBLIGNFIT-UHFFFAOYSA-O
MW262.72 g/mol
LogP2.71
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea

1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea (PubChem CID 22748959) has the molecular formula C13H13ClN3O+ and a molecular weight of 262.72 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea
PubChem CID22748959
Molecular FormulaC13H13ClN3O+
Molecular Weight262.72 g/mol
Exact Mass262.07
IUPAC Name1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea
SMILESCc1cc(Cl)ccc1NC(=O)N[n+]1ccccc1
InChIInChI=1S/C13H12ClN3O/c1-10-9-11(14)5-6-12(10)15-13(18)16-17-7-3-2-4-8-17/h2-9H,1H3,(H-,15,16,18)/p+1
InChIKeyPXJJNBBLIGNFIT-UHFFFAOYSA-O
XLogP2.71
TPSA45.01 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 52.71
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-(2-methylphenyl)urea
CID 108894172
1-(4-chlorophenyl)-3-pyridin-1-ium-1-ylurea
CID 22749057
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743
1-(4-chloro-2-methylphenyl)-3-prop-1-en-2-ylurea
CID 108910302
N-(4-chloro-2-methylphenyl)-2,2-difluoroacetamide
CID 103605147
4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746604
1-(3-acetylphenyl)-3-(4-chloro-2-methylphenyl)urea
CID 61346467
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
1-(4-chloro-2-methylphenyl)-3-(3-phenylpropyl)urea
CID 108990499
3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 6470856

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea (CID 22748959) is 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea is Cc1cc(Cl)ccc1NC(=O)N[n+]1ccccc1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea?
The InChIKey is PXJJNBBLIGNFIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12ClN3O/c1-10-9-11(14)5-6-12(10)15-13(18)16-17-7-3-2-4-8-17/h2-9H,1H3,(H-,15,16,18)/p+1.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea?
1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea has a molecular weight of 262.72 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea is sourced from PubChem (CID 22748959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).