ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid

C11H16N2O4 — CID 142079616

IUPACethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid
SMILESC/C=c1/cc(C(=O)O)[nH]/c1=C(/C)[N+](=O)[O-].CC
InChIInChI=1S/C9H10N2O4.C2H6/c1-3-6-4-7(9(12)13)10-8(6)5(2)11(14)15;1-2/h3-4,10H,1-2H3,(H,12,13);1-2H3/b6-3-,8-5-;
InChIKeyBOVUSSBIGQLGCD-KWTPIRBXSA-N
MW240.26 g/mol
LogP0.94
Rot. Bonds2

About ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid

ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid (PubChem CID 142079616) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Nameethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid
PubChem CID142079616
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid
SMILESC/C=c1/cc(C(=O)O)[nH]/c1=C(/C)[N+](=O)[O-].CC
InChIInChI=1S/C9H10N2O4.C2H6/c1-3-6-4-7(9(12)13)10-8(6)5(2)11(14)15;1-2/h3-4,10H,1-2H3,(H,12,13);1-2H3/b6-3-,8-5-;
InChIKeyBOVUSSBIGQLGCD-KWTPIRBXSA-N
XLogP0.94
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;(5Z)-5-ethylidene-4-methylidene-1H-pyrrole-2-carboxylic acid
CID 166140081
ethane;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 143267178
7-methyl-5-nitro-1H-indole-2-carboxylic acid
CID 44720672
5-chloro-7-nitro-1H-indole-2-carboxylic acid
CID 59542969
methanol;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 139061373
7-methyl-4-nitro-1H-indole-2-carboxylic acid
CID 44720666
acetic acid;benzene;ethane;nitromethane
CID 91300577
ethane;1H-indole-2-carboxylic acid
CID 91052830
4-ethenyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 143604934
2-(2-nitroprop-1-enyl)benzoic acid
CID 54098405
2-methyl-1H-imidazole-5-carboxylic acid;dihydrate
CID 69419539
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid (CID 142079616) is ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid is C/C=c1/cc(C(=O)O)[nH]/c1=C(/C)[N+](=O)[O-].CC.
What is the InChIKey of ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid?
The InChIKey is BOVUSSBIGQLGCD-KWTPIRBXSA-N. The full InChI is InChI=1S/C9H10N2O4.C2H6/c1-3-6-4-7(9(12)13)10-8(6)5(2)11(14)15;1-2/h3-4,10H,1-2H3,(H,12,13);1-2H3/b6-3-,8-5-;.
What are the key properties of ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid?
ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,5Z)-4-ethylidene-5-(1-nitroethylidene)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 142079616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).