3-amino-4-(ethoxycarbonylamino)benzoic acid

C10H12N2O4 — CID 63117054

IUPAC3-amino-4-(ethoxycarbonylamino)benzoic acid
SMILESCCOC(=O)Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H12N2O4/c1-2-16-10(15)12-8-4-3-6(9(13)14)5-7(8)11/h3-5H,2,11H2,1H3,(H,12,15)(H,13,14)
InChIKeyNDRGIANDMMGZKQ-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.54
Rot. Bonds3

About 3-amino-4-(ethoxycarbonylamino)benzoic acid

3-amino-4-(ethoxycarbonylamino)benzoic acid (PubChem CID 63117054) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-amino-4-(ethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(ethoxycarbonylamino)benzoic acid
PubChem CID63117054
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-amino-4-(ethoxycarbonylamino)benzoic acid
SMILESCCOC(=O)Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H12N2O4/c1-2-16-10(15)12-8-4-3-6(9(13)14)5-7(8)11/h3-5H,2,11H2,1H3,(H,12,15)(H,13,14)
InChIKeyNDRGIANDMMGZKQ-UHFFFAOYSA-N
XLogP1.54
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
CID 174441448
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl N-(2,4-diamino-5-methylphenyl)carbamate
CID 154351383
3-amino-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 63117294
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl N-[2-amino-4-[amino-(3-methylphenyl)methyl]phenyl]carbamate
CID 68514201
3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205666
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(ethoxycarbonylamino)benzoic acid?
The IUPAC name of 3-amino-4-(ethoxycarbonylamino)benzoic acid (CID 63117054) is 3-amino-4-(ethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(ethoxycarbonylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(ethoxycarbonylamino)benzoic acid is CCOC(=O)Nc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(ethoxycarbonylamino)benzoic acid?
The InChIKey is NDRGIANDMMGZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-16-10(15)12-8-4-3-6(9(13)14)5-7(8)11/h3-5H,2,11H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-amino-4-(ethoxycarbonylamino)benzoic acid?
3-amino-4-(ethoxycarbonylamino)benzoic acid has a molecular weight of 224.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(ethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 63117054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).