(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide

C9H12N3O2- — CID 134836459

IUPAC(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
SMILESCCOC(=O)c1[nH]c(C)c(N=[N-])c1C
InChIInChI=1S/C9H12N3O2/c1-4-14-9(13)8-5(2)7(12-10)6(3)11-8/h11H,4H2,1-3H3/q-1
InChIKeyHJRLGTFELZOEEX-UHFFFAOYSA-N
MW194.21 g/mol
LogP2.46
Rot. Bonds3

About (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide

(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide (PubChem CID 134836459) has the molecular formula C9H12N3O2- and a molecular weight of 194.21 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
PubChem CID134836459
Molecular FormulaC9H12N3O2-
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
SMILESCCOC(=O)c1[nH]c(C)c(N=[N-])c1C
InChIInChI=1S/C9H12N3O2/c1-4-14-9(13)8-5(2)7(12-10)6(3)11-8/h11H,4H2,1-3H3/q-1
InChIKeyHJRLGTFELZOEEX-UHFFFAOYSA-N
XLogP2.46
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
CID 171535763
CID 171535763
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 5376882
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid
CID 170824878
ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170876022

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide?
The IUPAC name of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide (CID 134836459) is (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide.
What is the SMILES notation for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide?
The canonical SMILES for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide is CCOC(=O)c1[nH]c(C)c(N=[N-])c1C.
What is the InChIKey of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide?
The InChIKey is HJRLGTFELZOEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3O2/c1-4-14-9(13)8-5(2)7(12-10)6(3)11-8/h11H,4H2,1-3H3/q-1.
What are the key properties of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide?
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide has a molecular weight of 194.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide is sourced from PubChem (CID 134836459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).