ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane

C21H32N2O7 — CID 159079628

IUPACethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
SMILESC.C.C.CCOC(=O)c1ccc(NO)cc1.CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4.C9H11NO3.3CH4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;1-2-13-9(11)7-3-5-8(10-12)6-4-7;;;/h3-6H,2H2,1H3;3-6,10,12H,2H2,1H3;3*1H4
InChIKeyKARQPZOXLZCKJP-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.34
Rot. Bonds6

About ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane

ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane (PubChem CID 159079628) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane.

Molecular Properties

Compound Nameethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
PubChem CID159079628
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Nameethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
SMILESC.C.C.CCOC(=O)c1ccc(NO)cc1.CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4.C9H11NO3.3CH4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;1-2-13-9(11)7-3-5-8(10-12)6-4-7;;;/h3-6H,2H2,1H3;3-6,10,12H,2H2,1H3;3*1H4
InChIKeyKARQPZOXLZCKJP-UHFFFAOYSA-N
XLogP5.34
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
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ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
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2-oxobutyl 4-nitrobenzoate
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ethyl 7-nitronaphthalene-2-carboxylate
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ethyl 3-(4-nitroanilino)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane?
The IUPAC name of ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane (CID 159079628) is ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane.
What is the SMILES notation for ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane?
The canonical SMILES for ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane is C.C.C.CCOC(=O)c1ccc(NO)cc1.CCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane?
The InChIKey is KARQPZOXLZCKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.C9H11NO3.3CH4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;1-2-13-9(11)7-3-5-8(10-12)6-4-7;;;/h3-6H,2H2,1H3;3-6,10,12H,2H2,1H3;3*1H4.
What are the key properties of ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane?
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane has a molecular weight of 424.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane is sourced from PubChem (CID 159079628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).