1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea

C11H11ClN2O2 — CID 118123567

IUPAC1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
SMILESC#CCOc1cc(NC(=O)NC)ccc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-3-6-16-10-7-8(4-5-9(10)12)14-11(15)13-2/h1,4-5,7H,6H2,2H3,(H2,13,14,15)
InChIKeyGAISLXVMRPJRQY-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea

1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea (PubChem CID 118123567) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea.

Molecular Properties

Compound Name1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
PubChem CID118123567
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
SMILESC#CCOc1cc(NC(=O)NC)ccc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-3-6-16-10-7-8(4-5-9(10)12)14-11(15)13-2/h1,4-5,7H,6H2,2H3,(H2,13,14,15)
InChIKeyGAISLXVMRPJRQY-UHFFFAOYSA-N
XLogP2.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dichlorophenoxy)-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 46518487
1-[4-chloro-3-[6-[4-[(Z)-1-cyano-2-hydroxyethenyl]phenoxy]hexa-2,4-diynoxy]phenyl]-3-methylurea
CID 144854054
N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide
CID 3000931
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
4-chloro-3-prop-2-ynoxybenzaldehyde
CID 73012754
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
CID 12942090
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
1-(3-chloro-4-phenoxyphenyl)-3-methylurea
CID 139434055
1-(3-chloro-4-formylphenyl)-3-methylurea
CID 12553770
1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea
CID 126549731
(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea
CID 118464862
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea?
The IUPAC name of 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea (CID 118123567) is 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea.
What is the SMILES notation for 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea?
The canonical SMILES for 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea is C#CCOc1cc(NC(=O)NC)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea?
The InChIKey is GAISLXVMRPJRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-3-6-16-10-7-8(4-5-9(10)12)14-11(15)13-2/h1,4-5,7H,6H2,2H3,(H2,13,14,15).
What are the key properties of 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea?
1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea has a molecular weight of 238.67 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea is sourced from PubChem (CID 118123567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).