1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde

C16H12N2O3 — CID 102910453

IUPAC1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde
SMILESO=Cc1ccc2c(ccn2Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O3/c19-11-12-5-6-15-13(9-12)7-8-17(15)10-14-3-1-2-4-16(14)18(20)21/h1-9,11H,10H2
InChIKeyXIFRIXRDJULPML-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.41
Rot. Bonds4

About 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde

1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde (PubChem CID 102910453) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde
PubChem CID102910453
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde
SMILESO=Cc1ccc2c(ccn2Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O3/c19-11-12-5-6-15-13(9-12)7-8-17(15)10-14-3-1-2-4-16(14)18(20)21/h1-9,11H,10H2
InChIKeyXIFRIXRDJULPML-UHFFFAOYSA-N
XLogP3.41
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(2,6-dichlorophenyl)methyl]indole-5-carbaldehyde
CID 102910670
1-[(4-chloro-2-fluorophenyl)methyl]indole-5-carbaldehyde
CID 102910413
1-[(4-chlorophenyl)methyl]indole-5-carbaldehyde
CID 17221163
1-[(4-ethylphenyl)methyl]indole-5-carbaldehyde
CID 102910740
1-[(E)-3-phenylprop-2-enyl]indole-5-carbaldehyde
CID 102910664
5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole
CID 116619539
1-[(2-methoxyphenyl)methyl]-5-nitroindole
CID 116619235
1-[(2-fluoro-4-methoxyphenyl)methyl]indole-5-carbaldehyde
CID 102910663
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
1-(1,3-thiazol-5-ylmethyl)indole-5-carbaldehyde
CID 102910657
4-hydroxy-3-[(2-nitrophenyl)methoxy]benzaldehyde
CID 158803973
3-fluoro-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 103850077

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde?
The IUPAC name of 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde (CID 102910453) is 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde is O=Cc1ccc2c(ccn2Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde?
The InChIKey is XIFRIXRDJULPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-11-12-5-6-15-13(9-12)7-8-17(15)10-14-3-1-2-4-16(14)18(20)21/h1-9,11H,10H2.
What are the key properties of 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde?
1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde has a molecular weight of 280.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde is sourced from PubChem (CID 102910453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).