1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea

C14H12ClN3O4 — CID 108888829

IUPAC1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
SMILESO=C(NCOc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O4/c15-12-7-6-10(8-13(12)18(20)21)17-14(19)16-9-22-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,19)
InChIKeyZKAHEQQSCNBFKJ-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.41
Rot. Bonds5

About 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea

1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea (PubChem CID 108888829) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
PubChem CID108888829
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
SMILESO=C(NCOc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O4/c15-12-7-6-10(8-13(12)18(20)21)17-14(19)16-9-22-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,19)
InChIKeyZKAHEQQSCNBFKJ-UHFFFAOYSA-N
XLogP3.41
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea
CID 108893257
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
N'-(4-chloro-3-nitrophenyl)-N-(4-phenoxyphenyl)oxamide
CID 108511578
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
CID 47248429
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-2-(4-iodophenoxy)acetamide
CID 35987063
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 47032332
1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452733
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55818009

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea (CID 108888829) is 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea is O=C(NCOc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea?
The InChIKey is ZKAHEQQSCNBFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c15-12-7-6-10(8-13(12)18(20)21)17-14(19)16-9-22-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,19).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea?
1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea has a molecular weight of 321.72 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea is sourced from PubChem (CID 108888829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).