pyrrole-3,3-diamine

C4H7N3 — CID 174916290

IUPACpyrrole-3,3-diamine
SMILESNC1(N)C=CN=C1
InChIInChI=1S/C4H7N3/c5-4(6)1-2-7-3-4/h1-3H,5-6H2
InChIKeyWBUJMNCLRRAMCU-UHFFFAOYSA-N
MW97.12 g/mol
LogP-0.80
Rot. Bonds

About pyrrole-3,3-diamine

pyrrole-3,3-diamine (PubChem CID 174916290) has the molecular formula C4H7N3 and a molecular weight of 97.12 g/mol. Its IUPAC name is pyrrole-3,3-diamine.

Molecular Properties

Compound Namepyrrole-3,3-diamine
PubChem CID174916290
Molecular FormulaC4H7N3
Molecular Weight97.12 g/mol
Exact Mass97.06
IUPAC Namepyrrole-3,3-diamine
SMILESNC1(N)C=CN=C1
InChIInChI=1S/C4H7N3/c5-4(6)1-2-7-3-4/h1-3H,5-6H2
InChIKeyWBUJMNCLRRAMCU-UHFFFAOYSA-N
XLogP-0.80
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pyrrol-3-imine
CID 90911343
3-(Fluoromethyl)pyrrol-3-amine
CID 141093179
1,4,7-Triazaspiro[4.4]nona-1,3,6,8-tetraene
CID 91535751
3H-pyrrol-3-amine
CID 55284676
4H-pyridine-3,3-diamine
CID 152542977
3H-pyridine-4,4-diamine
CID 154318605
(3S)-3-methylpyrrol-3-amine
CID 174816173
(3R)-3-methylpyrrol-3-amine
CID 177952610

Frequently Asked Questions

What is the IUPAC name of pyrrole-3,3-diamine?
The IUPAC name of pyrrole-3,3-diamine (CID 174916290) is pyrrole-3,3-diamine.
What is the SMILES notation for pyrrole-3,3-diamine?
The canonical SMILES for pyrrole-3,3-diamine is NC1(N)C=CN=C1.
What is the InChIKey of pyrrole-3,3-diamine?
The InChIKey is WBUJMNCLRRAMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3/c5-4(6)1-2-7-3-4/h1-3H,5-6H2.
What are the key properties of pyrrole-3,3-diamine?
pyrrole-3,3-diamine has a molecular weight of 97.12 g/mol, XLogP of -0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-3,3-diamine is sourced from PubChem (CID 174916290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).