3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea

C11H15ClN4O3 — CID 83112560

IUPAC3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3/c1-15(2)11(17)14-6-5-13-9-7-8(12)3-4-10(9)16(18)19/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)
InChIKeyDQQFOIYOIVMCLD-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.93
Rot. Bonds5

About 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea

3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea (PubChem CID 83112560) has the molecular formula C11H15ClN4O3 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
PubChem CID83112560
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Name3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3/c1-15(2)11(17)14-6-5-13-9-7-8(12)3-4-10(9)16(18)19/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)
InChIKeyDQQFOIYOIVMCLD-UHFFFAOYSA-N
XLogP1.93
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea
CID 83113239
3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83114496
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
2-[2-(5-chloro-2-nitroanilino)ethoxy]acetamide
CID 106239649
N-[2-(5-chloro-2-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 2890669
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea (CID 83112560) is 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea?
The InChIKey is DQQFOIYOIVMCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c1-15(2)11(17)14-6-5-13-9-7-8(12)3-4-10(9)16(18)19/h3-4,7,13H,5-6H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea?
3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea has a molecular weight of 286.72 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83112560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).