methyl 4-(2-cyanoethylamino)-3-nitrobenzoate

C11H11N3O4 — CID 66987661

IUPACmethyl 4-(2-cyanoethylamino)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCCC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4/c1-18-11(15)8-3-4-9(13-6-2-5-12)10(7-8)14(16)17/h3-4,7,13H,2,6H2,1H3
InChIKeyYVTUVBVDJVJKDK-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.71
Rot. Bonds5

About methyl 4-(2-cyanoethylamino)-3-nitrobenzoate

methyl 4-(2-cyanoethylamino)-3-nitrobenzoate (PubChem CID 66987661) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is methyl 4-(2-cyanoethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-cyanoethylamino)-3-nitrobenzoate
PubChem CID66987661
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Namemethyl 4-(2-cyanoethylamino)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCCC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4/c1-18-11(15)8-3-4-9(13-6-2-5-12)10(7-8)14(16)17/h3-4,7,13H,2,6H2,1H3
InChIKeyYVTUVBVDJVJKDK-UHFFFAOYSA-N
XLogP1.71
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
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methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
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(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
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4-(4-methoxybutylamino)-3-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyanoethylamino)-3-nitrobenzoate?
The IUPAC name of methyl 4-(2-cyanoethylamino)-3-nitrobenzoate (CID 66987661) is methyl 4-(2-cyanoethylamino)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(2-cyanoethylamino)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(2-cyanoethylamino)-3-nitrobenzoate is COC(=O)c1ccc(NCCC#N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(2-cyanoethylamino)-3-nitrobenzoate?
The InChIKey is YVTUVBVDJVJKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-11(15)8-3-4-9(13-6-2-5-12)10(7-8)14(16)17/h3-4,7,13H,2,6H2,1H3.
What are the key properties of methyl 4-(2-cyanoethylamino)-3-nitrobenzoate?
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate has a molecular weight of 249.23 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyanoethylamino)-3-nitrobenzoate is sourced from PubChem (CID 66987661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).