methyl 3-(4-carbamoyl-2-nitroanilino)propanoate

C11H13N3O5 — CID 26453888

IUPACmethyl 3-(4-carbamoyl-2-nitroanilino)propanoate
SMILESCOC(=O)CCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c1-19-10(15)4-5-13-8-3-2-7(11(12)16)6-9(8)14(17)18/h2-3,6,13H,4-5H2,1H3,(H2,12,16)
InChIKeyHQZYXPKOZKFCRU-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.67
Rot. Bonds6

About methyl 3-(4-carbamoyl-2-nitroanilino)propanoate

methyl 3-(4-carbamoyl-2-nitroanilino)propanoate (PubChem CID 26453888) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl 3-(4-carbamoyl-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoyl-2-nitroanilino)propanoate
PubChem CID26453888
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-(4-carbamoyl-2-nitroanilino)propanoate
SMILESCOC(=O)CCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c1-19-10(15)4-5-13-8-3-2-7(11(12)16)6-9(8)14(17)18/h2-3,6,13H,4-5H2,1H3,(H2,12,16)
InChIKeyHQZYXPKOZKFCRU-UHFFFAOYSA-N
XLogP0.67
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.67
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'}

Analyze methyl 3-(4-carbamoyl-2-nitroanilino)propanoate 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

4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
CID 67804708
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
CID 22181355

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamoyl-2-nitroanilino)propanoate?
The IUPAC name of methyl 3-(4-carbamoyl-2-nitroanilino)propanoate (CID 26453888) is methyl 3-(4-carbamoyl-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(4-carbamoyl-2-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(4-carbamoyl-2-nitroanilino)propanoate is COC(=O)CCNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4-carbamoyl-2-nitroanilino)propanoate?
The InChIKey is HQZYXPKOZKFCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-19-10(15)4-5-13-8-3-2-7(11(12)16)6-9(8)14(17)18/h2-3,6,13H,4-5H2,1H3,(H2,12,16).
What are the key properties of methyl 3-(4-carbamoyl-2-nitroanilino)propanoate?
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate has a molecular weight of 267.24 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoyl-2-nitroanilino)propanoate is sourced from PubChem (CID 26453888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).