4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid

C12H10N2O5 — CID 4044459

IUPAC4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H10N2O5/c15-11(3-4-12(16)17)13-6-5-8-7-9(14(18)19)1-2-10(8)13/h1-4,7H,5-6H2,(H,16,17)
InChIKeyJZQYDPYEEGTBNL-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.12
Rot. Bonds3

About 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid

4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid (PubChem CID 4044459) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
PubChem CID4044459
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H10N2O5/c15-11(3-4-12(16)17)13-6-5-8-7-9(14(18)19)1-2-10(8)13/h1-4,7H,5-6H2,(H,16,17)
InChIKeyJZQYDPYEEGTBNL-UHFFFAOYSA-N
XLogP1.12
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.12
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

(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
CID 7155300
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928165
N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 26769636
(E)-3-(furan-2-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 37163716
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19258980

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid (CID 4044459) is 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is JZQYDPYEEGTBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c15-11(3-4-12(16)17)13-6-5-8-7-9(14(18)19)1-2-10(8)13/h1-4,7H,5-6H2,(H,16,17).
What are the key properties of 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 262.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 4044459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).