(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid

C13H12N2O4 — CID 114935542

IUPAC(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
SMILESC/C(=C/Cn1ccc2cccc([N+](=O)[O-])c21)C(=O)O
InChIInChI=1S/C13H12N2O4/c1-9(13(16)17)5-7-14-8-6-10-3-2-4-11(12(10)14)15(18)19/h2-6,8H,7H2,1H3,(H,16,17)/b9-5-
InChIKeyRBOQMKWWLWGGHE-UITAMQMPSA-N
MW260.25 g/mol
LogP2.58
Rot. Bonds4

About (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid

(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid (PubChem CID 114935542) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
PubChem CID114935542
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
SMILESC/C(=C/Cn1ccc2cccc([N+](=O)[O-])c21)C(=O)O
InChIInChI=1S/C13H12N2O4/c1-9(13(16)17)5-7-14-8-6-10-3-2-4-11(12(10)14)15(18)19/h2-6,8H,7H2,1H3,(H,16,17)/b9-5-
InChIKeyRBOQMKWWLWGGHE-UITAMQMPSA-N
XLogP2.58
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-but-3-enyl-7-nitroindole
CID 114936238
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098
ethyl 3-(7-nitroindol-1-yl)propanoate
CID 114935544
3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 114935559
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242
1-[3-(2-methoxyethoxy)propyl]-7-nitroindole
CID 103413364
ethyl formate;1-(methoxymethyl)-7-nitroindole
CID 174597081

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid (CID 114935542) is (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid is C/C(=C/Cn1ccc2cccc([N+](=O)[O-])c21)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid?
The InChIKey is RBOQMKWWLWGGHE-UITAMQMPSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9(13(16)17)5-7-14-8-6-10-3-2-4-11(12(10)14)15(18)19/h2-6,8H,7H2,1H3,(H,16,17)/b9-5-.
What are the key properties of (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid?
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 114935542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).