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

C12H16N2O4 — CID 62005200

IUPACmethyl 2-(4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-3-8-13(9-12(15)18-2)10-4-6-11(7-5-10)14(16)17/h4-7H,3,8-9H2,1-2H3
InChIKeyGOYAXEAPJOARPV-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.98
Rot. Bonds6

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

methyl 2-(4-nitro-N-propylanilino)acetate (PubChem CID 62005200) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-(4-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-nitro-N-propylanilino)acetate
PubChem CID62005200
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-(4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-3-8-13(9-12(15)18-2)10-4-6-11(7-5-10)14(16)17/h4-7H,3,8-9H2,1-2H3
InChIKeyGOYAXEAPJOARPV-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
(N-ethyl-4-nitroanilino)methanol
CID 19938996
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
CID 61050888

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitro-N-propylanilino)acetate?
The IUPAC name of methyl 2-(4-nitro-N-propylanilino)acetate (CID 62005200) is methyl 2-(4-nitro-N-propylanilino)acetate.
What is the SMILES notation for methyl 2-(4-nitro-N-propylanilino)acetate?
The canonical SMILES for methyl 2-(4-nitro-N-propylanilino)acetate is CCCN(CC(=O)OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitro-N-propylanilino)acetate?
The InChIKey is GOYAXEAPJOARPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-8-13(9-12(15)18-2)10-4-6-11(7-5-10)14(16)17/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-(4-nitro-N-propylanilino)acetate?
methyl 2-(4-nitro-N-propylanilino)acetate has a molecular weight of 252.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitro-N-propylanilino)acetate is sourced from PubChem (CID 62005200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).