ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate

C11H15N3O4 — CID 70036297

IUPACethyl N-[2-(2-nitrophenyl)ethylamino]carbamate
SMILESCCOC(=O)NNCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-2-18-11(15)13-12-8-7-9-5-3-4-6-10(9)14(16)17/h3-6,12H,2,7-8H2,1H3,(H,13,15)
InChIKeyJYGDYPLLJBNCBX-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.39
Rot. Bonds6

About ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate

ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate (PubChem CID 70036297) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-nitrophenyl)ethylamino]carbamate
PubChem CID70036297
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nameethyl N-[2-(2-nitrophenyl)ethylamino]carbamate
SMILESCCOC(=O)NNCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-2-18-11(15)13-12-8-7-9-5-3-4-6-10(9)14(16)17/h3-6,12H,2,7-8H2,1H3,(H,13,15)
InChIKeyJYGDYPLLJBNCBX-UHFFFAOYSA-N
XLogP1.39
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
CID 117059633
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
3-[2-(2-nitrophenyl)ethylamino]propanamide
CID 55146808
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
(2-nitrophenyl)methyl carbamate
CID 21490181
methyl 2-(2-nitrophenyl)acetate
CID 520464
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate?
The IUPAC name of ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate (CID 70036297) is ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate.
What is the SMILES notation for ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate?
The canonical SMILES for ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate is CCOC(=O)NNCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate?
The InChIKey is JYGDYPLLJBNCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-2-18-11(15)13-12-8-7-9-5-3-4-6-10(9)14(16)17/h3-6,12H,2,7-8H2,1H3,(H,13,15).
What are the key properties of ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate?
ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate has a molecular weight of 253.26 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate is sourced from PubChem (CID 70036297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).