1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea

C16H17N3O4 — CID 108893161

IUPAC1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea
SMILESCCc1ccccc1OCNC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-2-12-7-3-6-10-15(12)23-11-17-16(20)18-13-8-4-5-9-14(13)19(21)22/h3-10H,2,11H2,1H3,(H2,17,18,20)
InChIKeyQZWTZUVATKYRIS-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.32
Rot. Bonds6

About 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea

1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea (PubChem CID 108893161) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea
PubChem CID108893161
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea
SMILESCCc1ccccc1OCNC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-2-12-7-3-6-10-15(12)23-11-17-16(20)18-13-8-4-5-9-14(13)19(21)22/h3-10H,2,11H2,1H3,(H2,17,18,20)
InChIKeyQZWTZUVATKYRIS-UHFFFAOYSA-N
XLogP3.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.32
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-[(2-ethylphenoxy)methyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108893258
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-[(2-ethylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108893256
1-(2,5-difluorophenyl)-3-[(2-ethylphenoxy)methyl]urea
CID 108893476
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458
2-(2-methoxyphenyl)-N-(2-nitrophenyl)acetamide
CID 3253389
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883021
1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869608

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea (CID 108893161) is 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea is CCc1ccccc1OCNC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea?
The InChIKey is QZWTZUVATKYRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-12-7-3-6-10-15(12)23-11-17-16(20)18-13-8-4-5-9-14(13)19(21)22/h3-10H,2,11H2,1H3,(H2,17,18,20).
What are the key properties of 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea?
1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea has a molecular weight of 315.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 108893161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).