3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane

C9H16ClN3 — CID 170705083

IUPAC3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane
SMILESCC.Cc1c[nH]c(N)c1/C=C(\N)Cl
InChIInChI=1S/C7H10ClN3.C2H6/c1-4-3-11-7(10)5(4)2-6(8)9;1-2/h2-3,11H,9-10H2,1H3;1-2H3/b6-2-;
InChIKeyVARGTYMEABYBPF-FHERWMFHSA-N
MW201.70 g/mol
LogP2.43
Rot. Bonds1

About 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane

3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane (PubChem CID 170705083) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane.

Molecular Properties

Compound Name3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane
PubChem CID170705083
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane
SMILESCC.Cc1c[nH]c(N)c1/C=C(\N)Cl
InChIInChI=1S/C7H10ClN3.C2H6/c1-4-3-11-7(10)5(4)2-6(8)9;1-2/h2-3,11H,9-10H2,1H3;1-2H3/b6-2-;
InChIKeyVARGTYMEABYBPF-FHERWMFHSA-N
XLogP2.43
TPSA67.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane?
The IUPAC name of 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane (CID 170705083) is 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane.
What is the SMILES notation for 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane?
The canonical SMILES for 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane is CC.Cc1c[nH]c(N)c1/C=C(\N)Cl.
What is the InChIKey of 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane?
The InChIKey is VARGTYMEABYBPF-FHERWMFHSA-N. The full InChI is InChI=1S/C7H10ClN3.C2H6/c1-4-3-11-7(10)5(4)2-6(8)9;1-2/h2-3,11H,9-10H2,1H3;1-2H3/b6-2-;.
What are the key properties of 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane?
3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane has a molecular weight of 201.70 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-amino-2-chloroethenyl]-4-methyl-1H-pyrrol-2-amine;ethane is sourced from PubChem (CID 170705083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).