4-(6-nitroindol-1-yl)but-2-enoic acid

C12H10N2O4 — CID 76940715

IUPAC4-(6-nitroindol-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O4/c15-12(16)2-1-6-13-7-5-9-3-4-10(14(17)18)8-11(9)13/h1-5,7-8H,6H2,(H,15,16)
InChIKeyHBVBHXIQHRVXSX-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.19
Rot. Bonds4

About 4-(6-nitroindol-1-yl)but-2-enoic acid

4-(6-nitroindol-1-yl)but-2-enoic acid (PubChem CID 76940715) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(6-nitroindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(6-nitroindol-1-yl)but-2-enoic acid
PubChem CID76940715
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(6-nitroindol-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O4/c15-12(16)2-1-6-13-7-5-9-3-4-10(14(17)18)8-11(9)13/h1-5,7-8H,6H2,(H,15,16)
InChIKeyHBVBHXIQHRVXSX-UHFFFAOYSA-N
XLogP2.19
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.19
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

(E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine
CID 166791736
(E)-4-indol-1-ylbut-2-enoic acid
CID 62344116
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
4-(5-bromoindol-1-yl)but-2-enoic acid
CID 76940467
1-(3-methylbutyl)-6-nitroindole
CID 116621059
1-but-2-ynyl-6-nitroindole
CID 116620986
4-(5-methoxyindol-1-yl)but-2-enoic acid
CID 76940468
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitroindol-1-yl)but-2-enoic acid?
The IUPAC name of 4-(6-nitroindol-1-yl)but-2-enoic acid (CID 76940715) is 4-(6-nitroindol-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(6-nitroindol-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(6-nitroindol-1-yl)but-2-enoic acid is O=C(O)C=CCn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(6-nitroindol-1-yl)but-2-enoic acid?
The InChIKey is HBVBHXIQHRVXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12(16)2-1-6-13-7-5-9-3-4-10(14(17)18)8-11(9)13/h1-5,7-8H,6H2,(H,15,16).
What are the key properties of 4-(6-nitroindol-1-yl)but-2-enoic acid?
4-(6-nitroindol-1-yl)but-2-enoic acid has a molecular weight of 246.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitroindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).