2-(4,5-dimethoxy-2-nitroanilino)ethylurea

C11H16N4O5 — CID 83113274

IUPAC2-(4,5-dimethoxy-2-nitroanilino)ethylurea
SMILESCOc1cc(NCCNC(N)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H16N4O5/c1-19-9-5-7(13-3-4-14-11(12)16)8(15(17)18)6-10(9)20-2/h5-6,13H,3-4H2,1-2H3,(H3,12,14,16)
InChIKeyNSUIVLOPTPSIGR-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.69
Rot. Bonds7

About 2-(4,5-dimethoxy-2-nitroanilino)ethylurea

2-(4,5-dimethoxy-2-nitroanilino)ethylurea (PubChem CID 83113274) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitroanilino)ethylurea.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitroanilino)ethylurea
PubChem CID83113274
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name2-(4,5-dimethoxy-2-nitroanilino)ethylurea
SMILESCOc1cc(NCCNC(N)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H16N4O5/c1-19-9-5-7(13-3-4-14-11(12)16)8(15(17)18)6-10(9)20-2/h5-6,13H,3-4H2,1-2H3,(H3,12,14,16)
InChIKeyNSUIVLOPTPSIGR-UHFFFAOYSA-N
XLogP0.69
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594213
2-(4,5-dimethoxy-2-nitroanilino)-2-methylpropanamide
CID 83007846
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitroanilino)ethylurea?
The IUPAC name of 2-(4,5-dimethoxy-2-nitroanilino)ethylurea (CID 83113274) is 2-(4,5-dimethoxy-2-nitroanilino)ethylurea.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitroanilino)ethylurea?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitroanilino)ethylurea is COc1cc(NCCNC(N)=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitroanilino)ethylurea?
The InChIKey is NSUIVLOPTPSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-19-9-5-7(13-3-4-14-11(12)16)8(15(17)18)6-10(9)20-2/h5-6,13H,3-4H2,1-2H3,(H3,12,14,16).
What are the key properties of 2-(4,5-dimethoxy-2-nitroanilino)ethylurea?
2-(4,5-dimethoxy-2-nitroanilino)ethylurea has a molecular weight of 284.27 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitroanilino)ethylurea is sourced from PubChem (CID 83113274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).