3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine

C13H16N2 — CID 70887810

IUPAC3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine
SMILESCC1C=C(C2=C[C@H]3C(C)C3C=C2)N=C1N
InChIInChI=1S/C13H16N2/c1-7-5-12(15-13(7)14)9-3-4-10-8(2)11(10)6-9/h3-8,10-11H,1-2H3,(H2,14,15)/t7?,8?,10?,11-/m0/s1
InChIKeyIHHXGXVXBXALAA-BYTLDJTHSA-N
MW200.28 g/mol
LogP2.26
Rot. Bonds1

About 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine

3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine (PubChem CID 70887810) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine.

Molecular Properties

Compound Name3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine
PubChem CID70887810
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine
SMILESCC1C=C(C2=C[C@H]3C(C)C3C=C2)N=C1N
InChIInChI=1S/C13H16N2/c1-7-5-12(15-13(7)14)9-3-4-10-8(2)11(10)6-9/h3-8,10-11H,1-2H3,(H2,14,15)/t7?,8?,10?,11-/m0/s1
InChIKeyIHHXGXVXBXALAA-BYTLDJTHSA-N
XLogP2.26
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine?
The IUPAC name of 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine (CID 70887810) is 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine.
What is the SMILES notation for 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine?
The canonical SMILES for 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine is CC1C=C(C2=C[C@H]3C(C)C3C=C2)N=C1N.
What is the InChIKey of 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine?
The InChIKey is IHHXGXVXBXALAA-BYTLDJTHSA-N. The full InChI is InChI=1S/C13H16N2/c1-7-5-12(15-13(7)14)9-3-4-10-8(2)11(10)6-9/h3-8,10-11H,1-2H3,(H2,14,15)/t7?,8?,10?,11-/m0/s1.
What are the key properties of 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine?
3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine has a molecular weight of 200.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine is sourced from PubChem (CID 70887810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).