methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate

C23H21N3O4 — CID 90152583

IUPACmethyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O4/c1-30-23(27)19-13-16(15-7-8-15)9-11-20(19)25-18-10-12-21(22(14-18)26(28)29)24-17-5-3-2-4-6-17/h2-6,9-15,24-25H,7-8H2,1H3
InChIKeyVKDNQGWKGADELU-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.75
Rot. Bonds7

About methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate

methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate (PubChem CID 90152583) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate
PubChem CID90152583
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O4/c1-30-23(27)19-13-16(15-7-8-15)9-11-20(19)25-18-10-12-21(22(14-18)26(28)29)24-17-5-3-2-4-6-17/h2-6,9-15,24-25H,7-8H2,1H3
InChIKeyVKDNQGWKGADELU-UHFFFAOYSA-N
XLogP5.75
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate?
The IUPAC name of methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate (CID 90152583) is methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate.
What is the SMILES notation for methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate?
The canonical SMILES for methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate is COC(=O)c1cc(C2CC2)ccc1Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate?
The InChIKey is VKDNQGWKGADELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-30-23(27)19-13-16(15-7-8-15)9-11-20(19)25-18-10-12-21(22(14-18)26(28)29)24-17-5-3-2-4-6-17/h2-6,9-15,24-25H,7-8H2,1H3.
What are the key properties of methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate?
methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate has a molecular weight of 403.44 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate is sourced from PubChem (CID 90152583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).