[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate

C9H11N3O5 — CID 175182114

IUPAC[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate
SMILESNC(=O)OCC(O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O5/c10-9(14)17-5-8(13)11-6-2-1-3-7(4-6)12(15)16/h1-4,8,11,13H,5H2,(H2,10,14)
InChIKeyPJRUXHXBHFLZHD-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.42
Rot. Bonds5

About [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate

[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate (PubChem CID 175182114) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate.

Molecular Properties

Compound Name[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate
PubChem CID175182114
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate
SMILESNC(=O)OCC(O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O5/c10-9(14)17-5-8(13)11-6-2-1-3-7(4-6)12(15)16/h1-4,8,11,13H,5H2,(H2,10,14)
InChIKeyPJRUXHXBHFLZHD-UHFFFAOYSA-N
XLogP0.42
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-(3-nitroanilino)propanamide
CID 21238871
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
hydrazine;bis((3-nitrophenyl)hydrazine);hydrate
CID 158997537
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
1-(3-nitroanilino)propan-2-ol
CID 43500225
3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine
CID 90052204
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide
CID 94150048
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
carbonyl dicyanide;(3-nitrophenyl)hydrazine
CID 19436738
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
propyl N-(3-nitrophenyl)carbamate
CID 522989
ethane;N-(3-nitrophenyl)acetamide
CID 90876834

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate?
The IUPAC name of [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate (CID 175182114) is [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate.
What is the SMILES notation for [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate?
The canonical SMILES for [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate is NC(=O)OCC(O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate?
The InChIKey is PJRUXHXBHFLZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c10-9(14)17-5-8(13)11-6-2-1-3-7(4-6)12(15)16/h1-4,8,11,13H,5H2,(H2,10,14).
What are the key properties of [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate?
[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate has a molecular weight of 241.20 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(3-nitroanilino)ethyl] carbamate is sourced from PubChem (CID 175182114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).