1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea

C12H12ClN3O3 — CID 150939947

IUPAC1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea
SMILESNCc1ccc(Cl)cc1NC(=O)NC1=CC(=O)OC1
InChIInChI=1S/C12H12ClN3O3/c13-8-2-1-7(5-14)10(3-8)16-12(18)15-9-4-11(17)19-6-9/h1-4H,5-6,14H2,(H2,15,16,18)
InChIKeyLHVFTPQVFDZIFW-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.36
Rot. Bonds3

About 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea

1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea (PubChem CID 150939947) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea
PubChem CID150939947
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea
SMILESNCc1ccc(Cl)cc1NC(=O)NC1=CC(=O)OC1
InChIInChI=1S/C12H12ClN3O3/c13-8-2-1-7(5-14)10(3-8)16-12(18)15-9-4-11(17)19-6-9/h1-4H,5-6,14H2,(H2,15,16,18)
InChIKeyLHVFTPQVFDZIFW-UHFFFAOYSA-N
XLogP1.36
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)phenyl]-3-(2,5-dichlorophenyl)urea
CID 64895840
N-[2-(aminomethyl)-5-chlorophenyl]prop-2-ynamide
CID 82507722
2-(3,4-dichlorophenyl)-N-(5-oxo-2H-furan-3-yl)acetamide
CID 57022206
1-[2-(aminomethyl)phenyl]-3-(3-chlorophenyl)urea
CID 64896037
2-(aminomethyl)-N-(5-chloro-2-hydroxyphenyl)benzamide
CID 82546409
1-(1-aminobutan-2-yl)-3-(2,5-dichlorophenyl)urea
CID 65193306
N-[2-(aminomethyl)-4-chlorophenyl]propanamide
CID 66877518
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-(3-chlorophenyl)urea
CID 156854371
1-(4-butyl-3-chlorophenyl)-3-(6-oxo-2,3-dihydropyran-4-yl)urea
CID 57110169
3-(3-chloro-4-fluoroanilino)-2H-furan-5-one
CID 90481219
1-(3,4-dichlorophenyl)-3-(6-oxo-2,3-dihydropyran-4-yl)urea
CID 139933614
1-(2,5-dichlorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108886224

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea?
The IUPAC name of 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea (CID 150939947) is 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea.
What is the SMILES notation for 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea?
The canonical SMILES for 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea is NCc1ccc(Cl)cc1NC(=O)NC1=CC(=O)OC1.
What is the InChIKey of 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea?
The InChIKey is LHVFTPQVFDZIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-8-2-1-7(5-14)10(3-8)16-12(18)15-9-4-11(17)19-6-9/h1-4H,5-6,14H2,(H2,15,16,18).
What are the key properties of 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea?
1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea has a molecular weight of 281.70 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-chlorophenyl]-3-(5-oxo-2H-furan-3-yl)urea is sourced from PubChem (CID 150939947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).