methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate

C12H14N2O5 — CID 18354877

IUPACmethyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate
SMILESCCN(C(C)=O)c1cccc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-4-13(8(2)15)10-7-5-6-9(12(16)19-3)11(10)14(17)18/h5-7H,4H2,1-3H3
InChIKeyOYTNUNYNLJNBLW-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.75
Rot. Bonds4

About methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate

methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate (PubChem CID 18354877) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate
PubChem CID18354877
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate
SMILESCCN(C(C)=O)c1cccc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-4-13(8(2)15)10-7-5-6-9(12(16)19-3)11(10)14(17)18/h5-7H,4H2,1-3H3
InChIKeyOYTNUNYNLJNBLW-UHFFFAOYSA-N
XLogP1.75
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.75
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

3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
methyl 2-(diethylamino)-3-nitropyridine-4-carboxylate
CID 165495545
methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate
CID 54332340
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538851
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate?
The IUPAC name of methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate (CID 18354877) is methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate?
The canonical SMILES for methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate is CCN(C(C)=O)c1cccc(C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate?
The InChIKey is OYTNUNYNLJNBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-4-13(8(2)15)10-7-5-6-9(12(16)19-3)11(10)14(17)18/h5-7H,4H2,1-3H3.
What are the key properties of methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate?
methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate has a molecular weight of 266.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate is sourced from PubChem (CID 18354877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).