1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea

C13H12ClN3O5 — CID 110890610

IUPAC1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
SMILESO=C(NCC(O)c1ccco1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O5/c14-9-4-3-8(6-10(9)17(20)21)16-13(19)15-7-11(18)12-2-1-5-22-12/h1-6,11,18H,7H2,(H2,15,16,19)
InChIKeyVOFIUOOZPNMBII-UHFFFAOYSA-N
MW325.71 g/mol
LogP2.70
Rot. Bonds5

About 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea

1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea (PubChem CID 110890610) has the molecular formula C13H12ClN3O5 and a molecular weight of 325.71 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
PubChem CID110890610
Molecular FormulaC13H12ClN3O5
Molecular Weight325.71 g/mol
Exact Mass325.05
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
SMILESO=C(NCC(O)c1ccco1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O5/c14-9-4-3-8(6-10(9)17(20)21)16-13(19)15-7-11(18)12-2-1-5-22-12/h1-6,11,18H,7H2,(H2,15,16,19)
InChIKeyVOFIUOOZPNMBII-UHFFFAOYSA-N
XLogP2.70
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110888490
1-(3-chlorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110888491
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86980282
1-(3,5-dichlorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110890408
1-(3,5-dichloro-4-methylphenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86849460
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
N-[3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]phenyl]acetamide
CID 86987865
1-[2,2-bis(furan-2-yl)ethyl]-3-(3,4-dichlorophenyl)urea
CID 131701819
1-(4-bromophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110890281
1-(4-chloro-3-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 51115154
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-(2-methyl-5-nitrophenyl)urea
CID 110890326
2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide
CID 78867811

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea (CID 110890610) is 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea is O=C(NCC(O)c1ccco1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea?
The InChIKey is VOFIUOOZPNMBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O5/c14-9-4-3-8(6-10(9)17(20)21)16-13(19)15-7-11(18)12-2-1-5-22-12/h1-6,11,18H,7H2,(H2,15,16,19).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea?
1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea has a molecular weight of 325.71 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea is sourced from PubChem (CID 110890610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).