1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea

C13H10ClN5O5 — CID 3954775

IUPAC1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIInChI=1S/C13H10ClN5O5/c14-8-2-1-3-9(6-8)15-13(20)17-16-11-5-4-10(18(21)22)7-12(11)19(23)24/h1-7,16H,(H2,15,17,20)
InChIKeyWDRAJMWNLHQKIM-UHFFFAOYSA-N
MW351.71 g/mol
LogP3.31
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea

1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea (PubChem CID 3954775) has the molecular formula C13H10ClN5O5 and a molecular weight of 351.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea
PubChem CID3954775
Molecular FormulaC13H10ClN5O5
Molecular Weight351.71 g/mol
Exact Mass351.04
IUPAC Name1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIInChI=1S/C13H10ClN5O5/c14-8-2-1-3-9(6-8)15-13(20)17-16-11-5-4-10(18(21)22)7-12(11)19(23)24/h1-7,16H,(H2,15,17,20)
InChIKeyWDRAJMWNLHQKIM-UHFFFAOYSA-N
XLogP3.31
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Semicarbazide, 4-(2,4-dinitrophenyl)-
CID 3630608
1-(2-Nitroanilino)-3-phenylurea
CID 3370491
1-(3-Chlorophenyl)-3-(2-nitroanilino)urea
CID 4082636
1-(3,4-Dichlorophenyl)-3-(2-nitroanilino)urea
CID 4652722
1-(3-chlorophenyl)-3-(6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)urea
CID 44323331
4-(3-Chlorophenyl)-1-(4-nitrophenyl)semicarbazide
CID 3407848
2-(2-Chloro-4-nitrophenyl)-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one
CID 46497820
4-(2,4-Difluorophenyl)-1-(2,4-dinitrophenyl)-1-methylsemicarbazide
CID 4546965
2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarboxamide
CID 5130127
1-(3-Chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea
CID 8657147
1-(3-Chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea
CID 8668631
N-(5-chloro-2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80906773

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea (CID 3954775) is 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea is O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea?
The InChIKey is WDRAJMWNLHQKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O5/c14-8-2-1-3-9(6-8)15-13(20)17-16-11-5-4-10(18(21)22)7-12(11)19(23)24/h1-7,16H,(H2,15,17,20).
What are the key properties of 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea?
1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea has a molecular weight of 351.71 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2,4-dinitroanilino)urea is sourced from PubChem (CID 3954775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).