[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid

C15H12N2O7 — CID 138585746

IUPAC[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H12N2O7/c18-14(19)16-11-3-1-2-10(8-11)9-23-15(20)24-13-6-4-12(5-7-13)17(21)22/h1-8,16H,9H2,(H,18,19)
InChIKeyJLXUHIAZSFEYIG-UHFFFAOYSA-N
MW332.27 g/mol
LogP3.40
Rot. Bonds5

About [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid

[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid (PubChem CID 138585746) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
PubChem CID138585746
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Name[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H12N2O7/c18-14(19)16-11-3-1-2-10(8-11)9-23-15(20)24-13-6-4-12(5-7-13)17(21)22/h1-8,16H,9H2,(H,18,19)
InChIKeyJLXUHIAZSFEYIG-UHFFFAOYSA-N
XLogP3.40
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid 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

(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate
CID 155721359
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
[3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 155375409
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349

Frequently Asked Questions

What is the IUPAC name of [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid?
The IUPAC name of [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid (CID 138585746) is [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid?
The canonical SMILES for [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid is O=C(O)Nc1cccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid?
The InChIKey is JLXUHIAZSFEYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c18-14(19)16-11-3-1-2-10(8-11)9-23-15(20)24-13-6-4-12(5-7-13)17(21)22/h1-8,16H,9H2,(H,18,19).
What are the key properties of [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid?
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid has a molecular weight of 332.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid is sourced from PubChem (CID 138585746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).