1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde

C13H20INO — CID 177199568

IUPAC1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde
SMILESCCCCn1cc(C(I)CCC)cc1C=O
InChIInChI=1S/C13H20INO/c1-3-5-7-15-9-11(8-12(15)10-16)13(14)6-4-2/h8-10,13H,3-7H2,1-2H3
InChIKeyWORMIVYGHYDMAC-UHFFFAOYSA-N
MW333.21 g/mol
LogP4.38
Rot. Bonds7

About 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde

1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde (PubChem CID 177199568) has the molecular formula C13H20INO and a molecular weight of 333.21 g/mol. Its IUPAC name is 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde
PubChem CID177199568
Molecular FormulaC13H20INO
Molecular Weight333.21 g/mol
Exact Mass333.06
IUPAC Name1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde
SMILESCCCCn1cc(C(I)CCC)cc1C=O
InChIInChI=1S/C13H20INO/c1-3-5-7-15-9-11(8-12(15)10-16)13(14)6-4-2/h8-10,13H,3-7H2,1-2H3
InChIKeyWORMIVYGHYDMAC-UHFFFAOYSA-N
XLogP4.38
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-pentadecylpyrrole-2-carbaldehyde
CID 20503632
1-butyl-5-methylpyrrole-2-carbaldehyde
CID 30030197
1-butyl-2,4-dioxopyrimidine-5-carbaldehyde
CID 58592842
4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde
CID 84650848
1-butylindole-6-carbaldehyde
CID 102910960
1-butyl-3,5-dimethylpyridin-2-one
CID 13169253
2-hexyl-5-methylpyrazole-3-carbaldehyde
CID 139675232
1-hexyl-5-propan-2-ylpyridin-2-one
CID 58592774
2-heptyl-5-methylpyrazole-3-carbaldehyde
CID 139675296
1-butyl-2,4-diethyl-3-propylpyrrole
CID 10609028
1-butyl-2-methyl-4-(3-methylbutyl)imidazole
CID 175413043
1-(1-butyl-4-ethylimidazol-2-yl)pyrrolidin-3-amine
CID 106552458

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde (CID 177199568) is 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde is CCCCn1cc(C(I)CCC)cc1C=O.
What is the InChIKey of 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde?
The InChIKey is WORMIVYGHYDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INO/c1-3-5-7-15-9-11(8-12(15)10-16)13(14)6-4-2/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde?
1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde has a molecular weight of 333.21 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 177199568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).