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

C14H13N3O4 — CID 108888832

IUPAC1-(3-nitrophenyl)-3-(phenoxymethyl)urea
SMILESO=C(NCOc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c18-14(15-10-21-13-7-2-1-3-8-13)16-11-5-4-6-12(9-11)17(19)20/h1-9H,10H2,(H2,15,16,18)
InChIKeyYCDSPVDKXIRAJD-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.75
Rot. Bonds5

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

1-(3-nitrophenyl)-3-(phenoxymethyl)urea (PubChem CID 108888832) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(phenoxymethyl)urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(phenoxymethyl)urea
PubChem CID108888832
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name1-(3-nitrophenyl)-3-(phenoxymethyl)urea
SMILESO=C(NCOc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c18-14(15-10-21-13-7-2-1-3-8-13)16-11-5-4-6-12(9-11)17(19)20/h1-9H,10H2,(H2,15,16,18)
InChIKeyYCDSPVDKXIRAJD-UHFFFAOYSA-N
XLogP2.75
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.75
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-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
CID 108879061
N-(3-nitrophenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 7965634
1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888829
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(phenoxymethyl)urea?
The IUPAC name of 1-(3-nitrophenyl)-3-(phenoxymethyl)urea (CID 108888832) is 1-(3-nitrophenyl)-3-(phenoxymethyl)urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(phenoxymethyl)urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(phenoxymethyl)urea is O=C(NCOc1ccccc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(phenoxymethyl)urea?
The InChIKey is YCDSPVDKXIRAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(15-10-21-13-7-2-1-3-8-13)16-11-5-4-6-12(9-11)17(19)20/h1-9H,10H2,(H2,15,16,18).
What are the key properties of 1-(3-nitrophenyl)-3-(phenoxymethyl)urea?
1-(3-nitrophenyl)-3-(phenoxymethyl)urea has a molecular weight of 287.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(phenoxymethyl)urea is sourced from PubChem (CID 108888832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).