ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate

C14H18N2O6 — CID 69150254

IUPACethyl 2-(butoxycarbonylamino)-3-nitrobenzoate
SMILESCCCCOC(=O)Nc1c(C(=O)OCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-3-5-9-22-14(18)15-12-10(13(17)21-4-2)7-6-8-11(12)16(19)20/h6-8H,3-5,9H2,1-2H3,(H,15,18)
InChIKeyHLRCXSHGRLPKDF-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.12
Rot. Bonds7

About ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate

ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate (PubChem CID 69150254) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(butoxycarbonylamino)-3-nitrobenzoate
PubChem CID69150254
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Nameethyl 2-(butoxycarbonylamino)-3-nitrobenzoate
SMILESCCCCOC(=O)Nc1c(C(=O)OCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-3-5-9-22-14(18)15-12-10(13(17)21-4-2)7-6-8-11(12)16(19)20/h6-8H,3-5,9H2,1-2H3,(H,15,18)
InChIKeyHLRCXSHGRLPKDF-UHFFFAOYSA-N
XLogP3.12
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methyl-3-nitrobenzoate
CID 2985503
nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate
CID 174651776
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate
CID 140975541
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
butyl N-(4-nitrophenyl)carbamate
CID 522878
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate
CID 141172781
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate?
The IUPAC name of ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate (CID 69150254) is ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate?
The canonical SMILES for ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate is CCCCOC(=O)Nc1c(C(=O)OCC)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate?
The InChIKey is HLRCXSHGRLPKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-3-5-9-22-14(18)15-12-10(13(17)21-4-2)7-6-8-11(12)16(19)20/h6-8H,3-5,9H2,1-2H3,(H,15,18).
What are the key properties of ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate?
ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate has a molecular weight of 310.31 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate is sourced from PubChem (CID 69150254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).