[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C16H13BrN2O7 — CID 5031044

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C=Cc1ccc(Br)o1
InChIInChI=1S/C16H13BrN2O7/c1-24-13-5-2-10(19(22)23)8-12(13)18-15(20)9-25-16(21)7-4-11-3-6-14(17)26-11/h2-8H,9H2,1H3,(H,18,20)
InChIKeyHKEHBNICEYOPJZ-UHFFFAOYSA-N
MW425.19 g/mol
LogP3.15
Rot. Bonds7

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 5031044) has the molecular formula C16H13BrN2O7 and a molecular weight of 425.19 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID5031044
Molecular FormulaC16H13BrN2O7
Molecular Weight425.19 g/mol
Exact Mass423.99
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C=Cc1ccc(Br)o1
InChIInChI=1S/C16H13BrN2O7/c1-24-13-5-2-10(19(22)23)8-12(13)18-15(20)9-25-16(21)7-4-11-3-6-14(17)26-11/h2-8H,9H2,1H3,(H,18,20)
InChIKeyHKEHBNICEYOPJZ-UHFFFAOYSA-N
XLogP3.15
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868672
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953335
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2642360
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5111072
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664931
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 5031044) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C=Cc1ccc(Br)o1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is HKEHBNICEYOPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O7/c1-24-13-5-2-10(19(22)23)8-12(13)18-15(20)9-25-16(21)7-4-11-3-6-14(17)26-11/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 425.19 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 5031044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).