3-iodo-7-nitro-1H-indole-4-carbonitrile

C9H4IN3O2 — CID 170949476

IUPAC3-iodo-7-nitro-1H-indole-4-carbonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c2[nH]cc(I)c12
InChIInChI=1S/C9H4IN3O2/c10-6-4-12-9-7(13(14)15)2-1-5(3-11)8(6)9/h1-2,4,12H
InChIKeyBFNYPDJRCYMQKO-UHFFFAOYSA-N
MW313.05 g/mol
LogP2.55
Rot. Bonds1

About 3-iodo-7-nitro-1H-indole-4-carbonitrile

3-iodo-7-nitro-1H-indole-4-carbonitrile (PubChem CID 170949476) has the molecular formula C9H4IN3O2 and a molecular weight of 313.05 g/mol. Its IUPAC name is 3-iodo-7-nitro-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-iodo-7-nitro-1H-indole-4-carbonitrile
PubChem CID170949476
Molecular FormulaC9H4IN3O2
Molecular Weight313.05 g/mol
Exact Mass312.93
IUPAC Name3-iodo-7-nitro-1H-indole-4-carbonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c2[nH]cc(I)c12
InChIInChI=1S/C9H4IN3O2/c10-6-4-12-9-7(13(14)15)2-1-5(3-11)8(6)9/h1-2,4,12H
InChIKeyBFNYPDJRCYMQKO-UHFFFAOYSA-N
XLogP2.55
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.05
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-fluoro-3-iodo-7-nitro-1H-indole
CID 170949560
4-methoxy-7-nitro-1H-indole-3-carbonitrile
CID 170949782
5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile
CID 10014828
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
3-iodo-4-nitro-1H-pyrrolo[2,3-b]pyridine
CID 24729572
5-amino-8-nitronaphthalene-1-carbonitrile
CID 10353154
6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
3-iodo-4-nitro-1H-pyrrolo[2,3-c]pyridine
CID 53412698
5-(2-iodophenoxy)-2-nitrobenzonitrile
CID 115500025
3-nitro-1H-pyrrolo[2,3-c]pyridine-7-carbonitrile
CID 53412740
N-(5-cyano-8-methyl-4-nitronaphthalen-1-yl)acetamide
CID 10061609
2-iodo-3-nitro-5-sulfanylbenzonitrile
CID 171026596

Frequently Asked Questions

What is the IUPAC name of 3-iodo-7-nitro-1H-indole-4-carbonitrile?
The IUPAC name of 3-iodo-7-nitro-1H-indole-4-carbonitrile (CID 170949476) is 3-iodo-7-nitro-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-iodo-7-nitro-1H-indole-4-carbonitrile?
The canonical SMILES for 3-iodo-7-nitro-1H-indole-4-carbonitrile is N#Cc1ccc([N+](=O)[O-])c2[nH]cc(I)c12.
What is the InChIKey of 3-iodo-7-nitro-1H-indole-4-carbonitrile?
The InChIKey is BFNYPDJRCYMQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4IN3O2/c10-6-4-12-9-7(13(14)15)2-1-5(3-11)8(6)9/h1-2,4,12H.
What are the key properties of 3-iodo-7-nitro-1H-indole-4-carbonitrile?
3-iodo-7-nitro-1H-indole-4-carbonitrile has a molecular weight of 313.05 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-7-nitro-1H-indole-4-carbonitrile is sourced from PubChem (CID 170949476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).