methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate

C19H18N4O6 — CID 102094998

IUPACmethyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)N(CCc1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O6/c1-28-16-9-3-13(4-10-16)11-12-22(18(24)17(21-20)19(25)29-2)14-5-7-15(8-6-14)23(26)27/h3-10H,11-12H2,1-2H3
InChIKeyATOAHAGIJOKSEM-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.02
Rot. Bonds8

About methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate

methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate (PubChem CID 102094998) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate
PubChem CID102094998
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Namemethyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)N(CCc1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O6/c1-28-16-9-3-13(4-10-16)11-12-22(18(24)17(21-20)19(25)29-2)14-5-7-15(8-6-14)23(26)27/h3-10H,11-12H2,1-2H3
InChIKeyATOAHAGIJOKSEM-UHFFFAOYSA-N
XLogP2.02
TPSA135.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-diazo-3-(4-nitrophenyl)propanoate
CID 74832983
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
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2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
CID 23850978
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
CID 4233640
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
CID 136729031
CID 136729031
4-methoxy-N-[(4-nitrophenyl)methyl]-N-pentan-2-ylaniline
CID 154621296
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3802097

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate?
The IUPAC name of methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate (CID 102094998) is methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate?
The canonical SMILES for methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate is COC(=O)C(=[N+]=[N-])C(=O)N(CCc1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate?
The InChIKey is ATOAHAGIJOKSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-28-16-9-3-13(4-10-16)11-12-22(18(24)17(21-20)19(25)29-2)14-5-7-15(8-6-14)23(26)27/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate?
methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate has a molecular weight of 398.38 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate is sourced from PubChem (CID 102094998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).