1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea

C16H16ClN3O4 — CID 108893257

IUPAC1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea
SMILESCCc1ccccc1OCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c1-2-11-5-3-4-6-15(11)24-10-18-16(21)19-12-7-8-13(17)14(9-12)20(22)23/h3-9H,2,10H2,1H3,(H2,18,19,21)
InChIKeyBRQXVYKITVEXBY-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.97
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea

1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea (PubChem CID 108893257) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea
PubChem CID108893257
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea
SMILESCCc1ccccc1OCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c1-2-11-5-3-4-6-15(11)24-10-18-16(21)19-12-7-8-13(17)14(9-12)20(22)23/h3-9H,2,10H2,1H3,(H2,18,19,21)
InChIKeyBRQXVYKITVEXBY-UHFFFAOYSA-N
XLogP3.97
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.97
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-(phenoxymethyl)urea
CID 108888829
1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea
CID 108893161
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
1-[(2-ethylphenoxy)methyl]-3-phenylurea
CID 108893317
1-[(2-ethylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108893256
1-[(2-ethylphenoxy)methyl]-3-(3-fluorophenyl)urea
CID 108893435
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
CID 47248429
1-[(2-ethylphenoxy)methyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108893258
N-(4-chloro-3-nitrophenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 19237257
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide
CID 41251835
2-(4-bromo-2-ethylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 19202492

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea (CID 108893257) is 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea is CCc1ccccc1OCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea?
The InChIKey is BRQXVYKITVEXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-2-11-5-3-4-6-15(11)24-10-18-16(21)19-12-7-8-13(17)14(9-12)20(22)23/h3-9H,2,10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea?
1-(4-chloro-3-nitrophenyl)-3-[(2-ethylphenoxy)methyl]urea has a molecular weight of 349.77 g/mol, XLogP of 3.97, 6 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-[(2-ethylphenoxy)methyl]urea is sourced from PubChem (CID 108893257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).