ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate

C11H15N3O4 — CID 144511742

IUPACethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
SMILESCCNc1ccc(NC(=O)OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-3-12-8-5-6-9(10(7-8)14(16)17)13-11(15)18-4-2/h5-7,12H,3-4H2,1-2H3,(H,13,15)
InChIKeyVJZKLLBYDBUKMB-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.60
Rot. Bonds5

About ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate

ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate (PubChem CID 144511742) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
PubChem CID144511742
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nameethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
SMILESCCNc1ccc(NC(=O)OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-3-12-8-5-6-9(10(7-8)14(16)17)13-11(15)18-4-2/h5-7,12H,3-4H2,1-2H3,(H,13,15)
InChIKeyVJZKLLBYDBUKMB-UHFFFAOYSA-N
XLogP2.60
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.60
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

ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
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ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate?
The IUPAC name of ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate (CID 144511742) is ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate?
The canonical SMILES for ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate is CCNc1ccc(NC(=O)OCC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate?
The InChIKey is VJZKLLBYDBUKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-3-12-8-5-6-9(10(7-8)14(16)17)13-11(15)18-4-2/h5-7,12H,3-4H2,1-2H3,(H,13,15).
What are the key properties of ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate?
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate has a molecular weight of 253.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate is sourced from PubChem (CID 144511742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).