1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea

C16H16ClN3O4 — CID 108884373

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
SMILESCCOc1ccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H16ClN3O4/c1-2-24-13-6-3-11(4-7-13)10-18-16(21)19-15-9-12(20(22)23)5-8-14(15)17/h3-9H,2,10H2,1H3,(H2,18,19,21)
InChIKeyMVALXJBKKHTIBH-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.97
Rot. Bonds6

About 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea

1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea (PubChem CID 108884373) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
PubChem CID108884373
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
SMILESCCOc1ccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H16ClN3O4/c1-2-24-13-6-3-11(4-7-13)10-18-16(21)19-15-9-12(20(22)23)5-8-14(15)17/h3-9H,2,10H2,1H3,(H2,18,19,21)
InChIKeyMVALXJBKKHTIBH-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75454081
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108890892
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985657
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
1-(3-chloro-2-methylphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884299
2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946422
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
4-chloro-3-[(3,4-dichlorophenyl)carbamoylamino]-N-[(4-ethoxyphenyl)methyl]benzamide
CID 3448040

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea (CID 108884373) is 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea is CCOc1ccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea?
The InChIKey is MVALXJBKKHTIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-2-24-13-6-3-11(4-7-13)10-18-16(21)19-15-9-12(20(22)23)5-8-14(15)17/h3-9H,2,10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea?
1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)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-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea is sourced from PubChem (CID 108884373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).