2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde

C10H7ClN2O4 — CID 174892679

IUPAC2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1CN(Cl)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O4/c11-12-4-7(9(15)5-14)6-2-1-3-8(10(6)12)13(16)17/h1-3,5,7H,4H2
InChIKeyBGHZCGUVRXOQRH-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.42
Rot. Bonds3

About 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde

2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde (PubChem CID 174892679) has the molecular formula C10H7ClN2O4 and a molecular weight of 254.63 g/mol. Its IUPAC name is 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
PubChem CID174892679
Molecular FormulaC10H7ClN2O4
Molecular Weight254.63 g/mol
Exact Mass254.01
IUPAC Name2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1CN(Cl)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O4/c11-12-4-7(9(15)5-14)6-2-1-3-8(10(6)12)13(16)17/h1-3,5,7H,4H2
InChIKeyBGHZCGUVRXOQRH-UHFFFAOYSA-N
XLogP1.42
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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

2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
CID 174892254
tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene
CID 174723133
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
[1-(2-chloro-6-nitrophenyl)piperidin-4-yl] carbamate
CID 175117649
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709654
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]acetamide
CID 133341822
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168687726
2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
CID 115932419
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde (CID 174892679) is 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde is O=CC(=O)C1CN(Cl)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde?
The InChIKey is BGHZCGUVRXOQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4/c11-12-4-7(9(15)5-14)6-2-1-3-8(10(6)12)13(16)17/h1-3,5,7H,4H2.
What are the key properties of 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde?
2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde has a molecular weight of 254.63 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174892679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).