methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate

C16H14N2O7 — CID 58572101

IUPACmethyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C16H14N2O7/c1-23-14-8-3-10(9-13(14)15(19)24-2)17-16(20)25-12-6-4-11(5-7-12)18(21)22/h3-9H,1-2H3,(H,17,20)
InChIKeyZHKQPQUBCMYLMK-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.00
Rot. Bonds5

About methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate

methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate (PubChem CID 58572101) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
PubChem CID58572101
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Namemethyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C16H14N2O7/c1-23-14-8-3-10(9-13(14)15(19)24-2)17-16(20)25-12-6-4-11(5-7-12)18(21)22/h3-9H,1-2H3,(H,17,20)
InChIKeyZHKQPQUBCMYLMK-UHFFFAOYSA-N
XLogP3.00
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
phenyl N-(4-methoxy-3-nitrophenyl)carbamate
CID 12877201
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate
CID 89228013
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
(4-nitrophenyl) N-(1H-indol-5-yl)carbamate
CID 57343439

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate?
The IUPAC name of methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate (CID 58572101) is methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate is COC(=O)c1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate?
The InChIKey is ZHKQPQUBCMYLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-23-14-8-3-10(9-13(14)15(19)24-2)17-16(20)25-12-6-4-11(5-7-12)18(21)22/h3-9H,1-2H3,(H,17,20).
What are the key properties of methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate?
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate has a molecular weight of 346.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate is sourced from PubChem (CID 58572101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).