1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C19H28N4O4 — CID 172686231

IUPAC1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCCC1.N#CNC#N
InChIInChI=1S/C9H10O4.C8H17N.C2HN3/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-9-7-4-5-8-9;3-1-5-2-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-8H2,1H3;5H
InChIKeyBBNUYQAYBNLFTB-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.47
Rot. Bonds5

About 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 172686231) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID172686231
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCCC1.N#CNC#N
InChIInChI=1S/C9H10O4.C8H17N.C2HN3/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-9-7-4-5-8-9;3-1-5-2-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-8H2,1H3;5H
InChIKeyBBNUYQAYBNLFTB-UHFFFAOYSA-N
XLogP2.47
TPSA137.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 172686231) is 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCCC1.N#CNC#N.
What is the InChIKey of 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is BBNUYQAYBNLFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C8H17N.C2HN3/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-9-7-4-5-8-9;3-1-5-2-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-8H2,1H3;5H.
What are the key properties of 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 172686231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).