7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde

C12H9ClN2O3 — CID 98007136

IUPAC7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde
SMILESO=Cc1c(C2CC2)[nH]c2c(Cl)cc([N+](=O)[O-])cc12
InChIInChI=1S/C12H9ClN2O3/c13-10-4-7(15(17)18)3-8-9(5-16)11(6-1-2-6)14-12(8)10/h3-6,14H,1-2H2
InChIKeyXPQYPJZTMNQOGW-UHFFFAOYSA-N
MW264.67 g/mol
LogP3.42
Rot. Bonds3

About 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde

7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde (PubChem CID 98007136) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde
PubChem CID98007136
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde
SMILESO=Cc1c(C2CC2)[nH]c2c(Cl)cc([N+](=O)[O-])cc12
InChIInChI=1S/C12H9ClN2O3/c13-10-4-7(15(17)18)3-8-9(5-16)11(6-1-2-6)14-12(8)10/h3-6,14H,1-2H2
InChIKeyXPQYPJZTMNQOGW-UHFFFAOYSA-N
XLogP3.42
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde?
The IUPAC name of 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde (CID 98007136) is 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde?
The canonical SMILES for 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde is O=Cc1c(C2CC2)[nH]c2c(Cl)cc([N+](=O)[O-])cc12.
What is the InChIKey of 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde?
The InChIKey is XPQYPJZTMNQOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-10-4-7(15(17)18)3-8-9(5-16)11(6-1-2-6)14-12(8)10/h3-6,14H,1-2H2.
What are the key properties of 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde?
7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde has a molecular weight of 264.67 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 98007136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).