3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid

C14H9ClN2O6 — CID 143673305

IUPAC3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9ClN2O6/c15-11-7-8(13(18)19)1-6-12(11)16-14(20)23-10-4-2-9(3-5-10)17(21)22/h1-7H,(H,16,20)(H,18,19)
InChIKeyYZQDAZCZOCBWGB-UHFFFAOYSA-N
MW336.69 g/mol
LogP3.56
Rot. Bonds4

About 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid

3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid (PubChem CID 143673305) has the molecular formula C14H9ClN2O6 and a molecular weight of 336.69 g/mol. Its IUPAC name is 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
PubChem CID143673305
Molecular FormulaC14H9ClN2O6
Molecular Weight336.69 g/mol
Exact Mass336.01
IUPAC Name3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9ClN2O6/c15-11-7-8(13(18)19)1-6-12(11)16-14(20)23-10-4-2-9(3-5-10)17(21)22/h1-7H,(H,16,20)(H,18,19)
InChIKeyYZQDAZCZOCBWGB-UHFFFAOYSA-N
XLogP3.56
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
CID 102670198
(2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate
CID 5238359
(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate
CID 155292903
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
2-hydroxyethyl N-(2-chloro-4-nitrophenyl)carbamate
CID 79345171
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158
(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
CID 59053947
[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate
CID 17359120
(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
CID 67033509
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid (CID 143673305) is 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid?
The InChIKey is YZQDAZCZOCBWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O6/c15-11-7-8(13(18)19)1-6-12(11)16-14(20)23-10-4-2-9(3-5-10)17(21)22/h1-7H,(H,16,20)(H,18,19).
What are the key properties of 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid?
3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid has a molecular weight of 336.69 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid is sourced from PubChem (CID 143673305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).