methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate

C13H17N3O5 — CID 62006321

IUPACmethyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-3-6-15(8-12(17)21-2)10-5-4-9(13(14)18)7-11(10)16(19)20/h4-5,7H,3,6,8H2,1-2H3,(H2,14,18)
InChIKeyDJKXSQVIPUTPIN-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.08
Rot. Bonds7

About methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate

methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate (PubChem CID 62006321) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
PubChem CID62006321
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-3-6-15(8-12(17)21-2)10-5-4-9(13(14)18)7-11(10)16(19)20/h4-5,7H,3,6,8H2,1-2H3,(H2,14,18)
InChIKeyDJKXSQVIPUTPIN-UHFFFAOYSA-N
XLogP1.08
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
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 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate 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

ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate?
The IUPAC name of methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate (CID 62006321) is methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate.
What is the SMILES notation for methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate?
The canonical SMILES for methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate is CCCN(CC(=O)OC)c1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate?
The InChIKey is DJKXSQVIPUTPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-6-15(8-12(17)21-2)10-5-4-9(13(14)18)7-11(10)16(19)20/h4-5,7H,3,6,8H2,1-2H3,(H2,14,18).
What are the key properties of methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate?
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate has a molecular weight of 295.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate is sourced from PubChem (CID 62006321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).