ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate

C13H18N2O4 — CID 62006090

IUPACethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H18N2O4/c1-4-19-13(16)9-14(10(2)3)11-6-5-7-12(8-11)15(17)18/h5-8,10H,4,9H2,1-3H3
InChIKeyZOPGSXSWRNQUKC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.37
Rot. Bonds6

About ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate

ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate (PubChem CID 62006090) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
PubChem CID62006090
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H18N2O4/c1-4-19-13(16)9-14(10(2)3)11-6-5-7-12(8-11)15(17)18/h5-8,10H,4,9H2,1-3H3
InChIKeyZOPGSXSWRNQUKC-UHFFFAOYSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate
CID 87295711
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
CID 104720161
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
CID 100521914
ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate
CID 60611207
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
CID 100522436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate (CID 62006090) is ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate is CCOC(=O)CN(c1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate?
The InChIKey is ZOPGSXSWRNQUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-19-13(16)9-14(10(2)3)11-6-5-7-12(8-11)15(17)18/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate?
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate has a molecular weight of 266.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 62006090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).