carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid

C11H12N2O7 — CID 18331393

IUPACcarboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid
SMILESCCOc1c(CN(C(=O)O)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-2-20-9-7(4-3-5-8(9)13(18)19)6-12(10(14)15)11(16)17/h3-5H,2,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyFLZFTSHAEXJYAF-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.15
Rot. Bonds5

About carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid

carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid (PubChem CID 18331393) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid
PubChem CID18331393
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Namecarboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid
SMILESCCOc1c(CN(C(=O)O)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-2-20-9-7(4-3-5-8(9)13(18)19)6-12(10(14)15)11(16)17/h3-5H,2,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyFLZFTSHAEXJYAF-UHFFFAOYSA-N
XLogP2.15
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.15
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'}

Analyze carboxy-[(2-ethoxy-3-nitrophenyl)methyl]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

carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid
CID 22443001
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
CID 18622058
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
1-ethoxy-2-nitronaphthalene
CID 15811705
5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid
CID 103199939
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
N-but-3-ynyl-2-ethoxy-3-nitrobenzamide
CID 113386676
(2-ethoxy-6-nitrophenyl) pentanoate
CID 91273218
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide
CID 114419001
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367

Frequently Asked Questions

What is the IUPAC name of carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid?
The IUPAC name of carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid (CID 18331393) is carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid.
What is the SMILES notation for carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid?
The canonical SMILES for carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid is CCOc1c(CN(C(=O)O)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid?
The InChIKey is FLZFTSHAEXJYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7/c1-2-20-9-7(4-3-5-8(9)13(18)19)6-12(10(14)15)11(16)17/h3-5H,2,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid?
carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid has a molecular weight of 284.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid is sourced from PubChem (CID 18331393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).