methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate

C14H14N2O5 — CID 77076506

IUPACmethyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H14N2O5/c1-9(14(18)21-2)5-6-15-12-4-3-11(16(19)20)7-10(12)8-13(15)17/h3-5,7H,6,8H2,1-2H3
InChIKeyHADXRTGYCWYBNL-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.60
Rot. Bonds4

About methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate

methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate (PubChem CID 77076506) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
PubChem CID77076506
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namemethyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H14N2O5/c1-9(14(18)21-2)5-6-15-12-4-3-11(16(19)20)7-10(12)8-13(15)17/h3-5,7H,6,8H2,1-2H3
InChIKeyHADXRTGYCWYBNL-UHFFFAOYSA-N
XLogP1.60
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
CID 77051367
4-(5-nitro-2-oxo-3H-indol-1-yl)butanehydrazide
CID 63577959
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77074473
5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
1-(2-morpholin-4-ylethyl)-5-nitro-3H-indol-2-one
CID 169265741
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
5-nitro-2-oxo-N-phenyl-3H-indole-1-carboxamide
CID 15145312
1-cyclopropyl-5-nitro-3H-indol-2-one
CID 69317249
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate (CID 77076506) is methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate is COC(=O)C(C)=CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate?
The InChIKey is HADXRTGYCWYBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-9(14(18)21-2)5-6-15-12-4-3-11(16(19)20)7-10(12)8-13(15)17/h3-5,7H,6,8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate?
methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate has a molecular weight of 290.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate is sourced from PubChem (CID 77076506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).