methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate

C13H18N2O4 — CID 62911973

IUPACmethyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-7-14(9-13(16)19-3)11-6-5-10(2)12(8-11)15(17)18/h5-6,8H,4,7,9H2,1-3H3
InChIKeyTYVAJMOHQGLOHQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.29
Rot. Bonds6

About methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate

methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate (PubChem CID 62911973) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
PubChem CID62911973
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-7-14(9-13(16)19-3)11-6-5-10(2)12(8-11)15(17)18/h5-6,8H,4,7,9H2,1-3H3
InChIKeyTYVAJMOHQGLOHQ-UHFFFAOYSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate?
The IUPAC name of methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate (CID 62911973) is methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate.
What is the SMILES notation for methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate?
The canonical SMILES for methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate is CCCN(CC(=O)OC)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate?
The InChIKey is TYVAJMOHQGLOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-7-14(9-13(16)19-3)11-6-5-10(2)12(8-11)15(17)18/h5-6,8H,4,7,9H2,1-3H3.
What are the key properties of methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate?
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate has a molecular weight of 266.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate is sourced from PubChem (CID 62911973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).