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

C12H15BrN2O4 — CID 62006510

IUPACmethyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-3-6-14(8-12(16)19-2)11-5-4-9(15(17)18)7-10(11)13/h4-5,7H,3,6,8H2,1-2H3
InChIKeyARWVWICEIBMDGO-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.75
Rot. Bonds6

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

methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate (PubChem CID 62006510) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
PubChem CID62006510
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Namemethyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-3-6-14(8-12(16)19-2)11-5-4-9(15(17)18)7-10(11)13/h4-5,7H,3,6,8H2,1-2H3
InChIKeyARWVWICEIBMDGO-UHFFFAOYSA-N
XLogP2.75
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.75
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-nitro-N-propylanilino)acetate
CID 62005200
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide
CID 62506474
methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
CID 62025827
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
CID 61050888
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate?
The IUPAC name of methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate (CID 62006510) is methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate.
What is the SMILES notation for methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate?
The canonical SMILES for methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate is CCCN(CC(=O)OC)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate?
The InChIKey is ARWVWICEIBMDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-3-6-14(8-12(16)19-2)11-5-4-9(15(17)18)7-10(11)13/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate?
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate has a molecular weight of 331.17 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate is sourced from PubChem (CID 62006510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).