ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate

C11H13N3O4 — CID 117059633

IUPACethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
SMILESCCOC(=O)NN/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-2-18-11(15)13-12-8-7-9-5-3-4-6-10(9)14(16)17/h3-8,12H,2H2,1H3,(H,13,15)/b8-7+
InChIKeySFKOIWAMTAVTMH-BQYQJAHWSA-N
MW251.24 g/mol
LogP1.82
Rot. Bonds5

About ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate

ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate (PubChem CID 117059633) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
PubChem CID117059633
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nameethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
SMILESCCOC(=O)NN/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-2-18-11(15)13-12-8-7-9-5-3-4-6-10(9)14(16)17/h3-8,12H,2H2,1H3,(H,13,15)/b8-7+
InChIKeySFKOIWAMTAVTMH-BQYQJAHWSA-N
XLogP1.82
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
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ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate
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(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate?
The IUPAC name of ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate (CID 117059633) is ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate?
The canonical SMILES for ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate is CCOC(=O)NN/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate?
The InChIKey is SFKOIWAMTAVTMH-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-18-11(15)13-12-8-7-9-5-3-4-6-10(9)14(16)17/h3-8,12H,2H2,1H3,(H,13,15)/b8-7+.
What are the key properties of ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate?
ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate has a molecular weight of 251.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate is sourced from PubChem (CID 117059633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).