2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile

C12H13IN2 — CID 65481732

IUPAC2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2cccc(I)c2)CC1
InChIInChI=1S/C12H13IN2/c13-10-2-1-3-11(8-10)15-9-12(4-5-12)6-7-14/h1-3,8,15H,4-6,9H2
InChIKeyWFAKYDUMSHXFKG-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.40
Rot. Bonds4

About 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile

2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile (PubChem CID 65481732) has the molecular formula C12H13IN2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile
PubChem CID65481732
Molecular FormulaC12H13IN2
Molecular Weight312.15 g/mol
Exact Mass312.01
IUPAC Name2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2cccc(I)c2)CC1
InChIInChI=1S/C12H13IN2/c13-10-2-1-3-11(8-10)15-9-12(4-5-12)6-7-14/h1-3,8,15H,4-6,9H2
InChIKeyWFAKYDUMSHXFKG-UHFFFAOYSA-N
XLogP3.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile (CID 65481732) is 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile is N#CCC1(CNc2cccc(I)c2)CC1.
What is the InChIKey of 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile?
The InChIKey is WFAKYDUMSHXFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2/c13-10-2-1-3-11(8-10)15-9-12(4-5-12)6-7-14/h1-3,8,15H,4-6,9H2.
What are the key properties of 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile?
2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile has a molecular weight of 312.15 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65481732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).