1-(4-chloroanilino)-3-prop-2-enylurea

C10H12ClN3O — CID 19762181

IUPAC1-(4-chloroanilino)-3-prop-2-enylurea
SMILESC=CCNC(=O)NNc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3O/c1-2-7-12-10(15)14-13-9-5-3-8(11)4-6-9/h2-6,13H,1,7H2,(H2,12,14,15)
InChIKeyVCZDFJWQPUPQGJ-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.15
Rot. Bonds4

About 1-(4-chloroanilino)-3-prop-2-enylurea

1-(4-chloroanilino)-3-prop-2-enylurea (PubChem CID 19762181) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-prop-2-enylurea
PubChem CID19762181
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name1-(4-chloroanilino)-3-prop-2-enylurea
SMILESC=CCNC(=O)NNc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3O/c1-2-7-12-10(15)14-13-9-5-3-8(11)4-6-9/h2-6,13H,1,7H2,(H2,12,14,15)
InChIKeyVCZDFJWQPUPQGJ-UHFFFAOYSA-N
XLogP2.15
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-prop-2-enylurea?
The IUPAC name of 1-(4-chloroanilino)-3-prop-2-enylurea (CID 19762181) is 1-(4-chloroanilino)-3-prop-2-enylurea.
What is the SMILES notation for 1-(4-chloroanilino)-3-prop-2-enylurea?
The canonical SMILES for 1-(4-chloroanilino)-3-prop-2-enylurea is C=CCNC(=O)NNc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-prop-2-enylurea?
The InChIKey is VCZDFJWQPUPQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c1-2-7-12-10(15)14-13-9-5-3-8(11)4-6-9/h2-6,13H,1,7H2,(H2,12,14,15).
What are the key properties of 1-(4-chloroanilino)-3-prop-2-enylurea?
1-(4-chloroanilino)-3-prop-2-enylurea has a molecular weight of 225.68 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-prop-2-enylurea is sourced from PubChem (CID 19762181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).