2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate

C16H11N2O5- — CID 7155300

IUPAC2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12N2O5/c19-15(12-3-1-2-4-13(12)16(20)21)17-8-7-10-9-11(18(22)23)5-6-14(10)17/h1-6,9H,7-8H2,(H,20,21)/p-1
InChIKeyYHNUCHAQARUEEH-UHFFFAOYSA-M
MW311.27 g/mol
LogP1.16
Rot. Bonds3

About 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate

2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate (PubChem CID 7155300) has the molecular formula C16H11N2O5- and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate.

Molecular Properties

Compound Name2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
PubChem CID7155300
Molecular FormulaC16H11N2O5-
Molecular Weight311.27 g/mol
Exact Mass311.07
IUPAC Name2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12N2O5/c19-15(12-3-1-2-4-13(12)16(20)21)17-8-7-10-9-11(18(22)23)5-6-14(10)17/h1-6,9H,7-8H2,(H,20,21)/p-1
InChIKeyYHNUCHAQARUEEH-UHFFFAOYSA-M
XLogP1.16
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 4876796
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55772974
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
furan-2-yl-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 164578193
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate?
The IUPAC name of 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate (CID 7155300) is 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate.
What is the SMILES notation for 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate?
The canonical SMILES for 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate is O=C([O-])c1ccccc1C(=O)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate?
The InChIKey is YHNUCHAQARUEEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O5/c19-15(12-3-1-2-4-13(12)16(20)21)17-8-7-10-9-11(18(22)23)5-6-14(10)17/h1-6,9H,7-8H2,(H,20,21)/p-1.
What are the key properties of 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate?
2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate has a molecular weight of 311.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate is sourced from PubChem (CID 7155300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).