1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea

C10H10ClN3O2 — CID 108864649

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC#N
InChIInChI=1S/C10H10ClN3O2/c1-16-9-3-2-7(11)6-8(9)14-10(15)13-5-4-12/h2-3,6H,5H2,1H3,(H2,13,14,15)
InChIKeyQOMOIIKAOWQQQW-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.99
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea

1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea (PubChem CID 108864649) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
PubChem CID108864649
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC#N
InChIInChI=1S/C10H10ClN3O2/c1-16-9-3-2-7(11)6-8(9)14-10(15)13-5-4-12/h2-3,6H,5H2,1H3,(H2,13,14,15)
InChIKeyQOMOIIKAOWQQQW-UHFFFAOYSA-N
XLogP1.99
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
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CID 108875526
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CID 95352044
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1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea
CID 146080453
1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 146579436
1-(5-chloro-2-methoxyphenyl)-3-[3-(diethylamino)propyl]urea
CID 108875528
1-(5-chloro-2-methoxyphenyl)-3-(3-cyanophenyl)urea
CID 108991974
1-(5-chloro-2-methoxyphenyl)-3-prop-1-en-2-ylurea
CID 108910159
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
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CID 129373912

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea (CID 108864649) is 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea is COc1ccc(Cl)cc1NC(=O)NCC#N.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea?
The InChIKey is QOMOIIKAOWQQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-16-9-3-2-7(11)6-8(9)14-10(15)13-5-4-12/h2-3,6H,5H2,1H3,(H2,13,14,15).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea?
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea has a molecular weight of 239.66 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea is sourced from PubChem (CID 108864649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).