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

C12H17N3O4 — CID 106751490

IUPACmethyl 2-(3-amino-4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H17N3O4/c1-3-6-14(8-12(16)19-2)9-4-5-11(15(17)18)10(13)7-9/h4-5,7H,3,6,8,13H2,1-2H3
InChIKeyXVMOVYXMVXCBBD-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.57
Rot. Bonds6

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

methyl 2-(3-amino-4-nitro-N-propylanilino)acetate (PubChem CID 106751490) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 2-(3-amino-4-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-amino-4-nitro-N-propylanilino)acetate
PubChem CID106751490
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Namemethyl 2-(3-amino-4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H17N3O4/c1-3-6-14(8-12(16)19-2)9-4-5-11(15(17)18)10(13)7-9/h4-5,7H,3,6,8,13H2,1-2H3
InChIKeyXVMOVYXMVXCBBD-UHFFFAOYSA-N
XLogP1.57
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
CID 106751290
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-4-nitro-N-propylanilino)acetate?
The IUPAC name of methyl 2-(3-amino-4-nitro-N-propylanilino)acetate (CID 106751490) is methyl 2-(3-amino-4-nitro-N-propylanilino)acetate.
What is the SMILES notation for methyl 2-(3-amino-4-nitro-N-propylanilino)acetate?
The canonical SMILES for methyl 2-(3-amino-4-nitro-N-propylanilino)acetate is CCCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of methyl 2-(3-amino-4-nitro-N-propylanilino)acetate?
The InChIKey is XVMOVYXMVXCBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-6-14(8-12(16)19-2)9-4-5-11(15(17)18)10(13)7-9/h4-5,7H,3,6,8,13H2,1-2H3.
What are the key properties of methyl 2-(3-amino-4-nitro-N-propylanilino)acetate?
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate has a molecular weight of 267.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-4-nitro-N-propylanilino)acetate is sourced from PubChem (CID 106751490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).