methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate

C15H12N2O6 — CID 19081261

IUPACmethyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H12N2O6/c1-22-14(18)10-3-2-4-11(9-10)16-15(19)23-13-7-5-12(6-8-13)17(20)21/h2-9H,1H3,(H,16,19)
InChIKeySFGKSJHJMDTTCI-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.99
Rot. Bonds4

About methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate

methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate (PubChem CID 19081261) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
PubChem CID19081261
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Namemethyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H12N2O6/c1-22-14(18)10-3-2-4-11(9-10)16-15(19)23-13-7-5-12(6-8-13)17(20)21/h2-9H,1H3,(H,16,19)
InChIKeySFGKSJHJMDTTCI-UHFFFAOYSA-N
XLogP2.99
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate
CID 142150976
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
ethane;methyl 3-nitrobenzoate
CID 166455377
(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate
CID 26689674
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
(4-nitrophenyl) N-[3-(1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 57265169
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
CID 55357429
(2R)-N-(3-acetylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632124

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate?
The IUPAC name of methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate (CID 19081261) is methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate.
What is the SMILES notation for methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate?
The canonical SMILES for methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate is COC(=O)c1cccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate?
The InChIKey is SFGKSJHJMDTTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-22-14(18)10-3-2-4-11(9-10)16-15(19)23-13-7-5-12(6-8-13)17(20)21/h2-9H,1H3,(H,16,19).
What are the key properties of methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate?
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate has a molecular weight of 316.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate is sourced from PubChem (CID 19081261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).