2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde

C9H4Cl2N2O3 — CID 3538847

IUPAC2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde
SMILESO=Cc1c(Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc12
InChIInChI=1S/C9H4Cl2N2O3/c10-4-1-5-6(3-14)9(11)12-8(5)7(2-4)13(15)16/h1-3,12H
InChIKeyDZNMQJHTUXYFLT-UHFFFAOYSA-N
MW259.05 g/mol
LogP3.20
Rot. Bonds2

About 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde

2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde (PubChem CID 3538847) has the molecular formula C9H4Cl2N2O3 and a molecular weight of 259.05 g/mol. Its IUPAC name is 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde
PubChem CID3538847
Molecular FormulaC9H4Cl2N2O3
Molecular Weight259.05 g/mol
Exact Mass257.96
IUPAC Name2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde
SMILESO=Cc1c(Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc12
InChIInChI=1S/C9H4Cl2N2O3/c10-4-1-5-6(3-14)9(11)12-8(5)7(2-4)13(15)16/h1-3,12H
InChIKeyDZNMQJHTUXYFLT-UHFFFAOYSA-N
XLogP3.20
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid
CID 163712535
4-chloro-2,6-dinitrophenolate
CID 36690453
6-chloro-4-fluoro-8-nitro-9H-pyrido[3,4-b]indole
CID 67165969
5,7-dichloro-2-methyl-1H-indole-3-carbaldehyde
CID 65335092
5-chloro-7-nitro-1H-indole-2-carboxylic acid
CID 59542969
7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde
CID 98007136
1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate
CID 174599507
2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
CID 24729323
5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
CID 171005168
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
3-chloro-6-nitrophthalaldehyde
CID 171006758
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde?
The IUPAC name of 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde (CID 3538847) is 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde?
The canonical SMILES for 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde is O=Cc1c(Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc12.
What is the InChIKey of 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde?
The InChIKey is DZNMQJHTUXYFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2O3/c10-4-1-5-6(3-14)9(11)12-8(5)7(2-4)13(15)16/h1-3,12H.
What are the key properties of 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde?
2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde has a molecular weight of 259.05 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3538847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).