[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate

C16H14N2O6 — CID 7990093

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C16H14N2O6/c1-23-15-5-3-2-4-11(15)14(19)9-24-16(20)12-8-10(18(21)22)6-7-13(12)17/h2-8H,9,17H2,1H3
InChIKeyFKLALHNYTUANSO-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.23
Rot. Bonds6

About [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990093) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990093
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C16H14N2O6/c1-23-15-5-3-2-4-11(15)14(19)9-24-16(20)12-8-10(18(21)22)6-7-13(12)17/h2-8H,9,17H2,1H3
InChIKeyFKLALHNYTUANSO-UHFFFAOYSA-N
XLogP2.23
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990337
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132048
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990092

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990093) is [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate is COc1ccccc1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is FKLALHNYTUANSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-23-15-5-3-2-4-11(15)14(19)9-24-16(20)12-8-10(18(21)22)6-7-13(12)17/h2-8H,9,17H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 330.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).