methyl 4-(4-acetyl-2-nitroanilino)benzoate

C16H14N2O5 — CID 100567092

IUPACmethyl 4-(4-acetyl-2-nitroanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c1-10(19)12-5-8-14(15(9-12)18(21)22)17-13-6-3-11(4-7-13)16(20)23-2/h3-9,17H,1-2H3
InChIKeyKDWOQXZXIKYKRG-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.33
Rot. Bonds5

About methyl 4-(4-acetyl-2-nitroanilino)benzoate

methyl 4-(4-acetyl-2-nitroanilino)benzoate (PubChem CID 100567092) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 4-(4-acetyl-2-nitroanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-acetyl-2-nitroanilino)benzoate
PubChem CID100567092
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-(4-acetyl-2-nitroanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c1-10(19)12-5-8-14(15(9-12)18(21)22)17-13-6-3-11(4-7-13)16(20)23-2/h3-9,17H,1-2H3
InChIKeyKDWOQXZXIKYKRG-UHFFFAOYSA-N
XLogP3.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
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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Related Compounds

1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
CID 89007903
CID 89007903
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride
CID 19791282
4-anilino-3-nitrobenzoic acid
CID 3824366
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7409288

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetyl-2-nitroanilino)benzoate?
The IUPAC name of methyl 4-(4-acetyl-2-nitroanilino)benzoate (CID 100567092) is methyl 4-(4-acetyl-2-nitroanilino)benzoate.
What is the SMILES notation for methyl 4-(4-acetyl-2-nitroanilino)benzoate?
The canonical SMILES for methyl 4-(4-acetyl-2-nitroanilino)benzoate is COC(=O)c1ccc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-(4-acetyl-2-nitroanilino)benzoate?
The InChIKey is KDWOQXZXIKYKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10(19)12-5-8-14(15(9-12)18(21)22)17-13-6-3-11(4-7-13)16(20)23-2/h3-9,17H,1-2H3.
What are the key properties of methyl 4-(4-acetyl-2-nitroanilino)benzoate?
methyl 4-(4-acetyl-2-nitroanilino)benzoate has a molecular weight of 314.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetyl-2-nitroanilino)benzoate is sourced from PubChem (CID 100567092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).