disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate

C8H6N2Na2O6 — CID 141171644

IUPACdisodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])c1[nH]ccc1[N+](=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H8N2O6.2Na/c11-6(12)3-4(8(13)14)7-5(10(15)16)1-2-9-7;;/h1-2,4,9H,3H2,(H,11,12)(H,13,14);;/q;2*+1/p-2
InChIKeyOSVGIFSKEHPNHD-UHFFFAOYSA-L
MW272.12 g/mol
LogP-8.10
Rot. Bonds5

About disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate

disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate (PubChem CID 141171644) has the molecular formula C8H6N2Na2O6 and a molecular weight of 272.12 g/mol. Its IUPAC name is disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate.

Molecular Properties

Compound Namedisodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate
PubChem CID141171644
Molecular FormulaC8H6N2Na2O6
Molecular Weight272.12 g/mol
Exact Mass272.00
IUPAC Namedisodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])c1[nH]ccc1[N+](=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H8N2O6.2Na/c11-6(12)3-4(8(13)14)7-5(10(15)16)1-2-9-7;;/h1-2,4,9H,3H2,(H,11,12)(H,13,14);;/q;2*+1/p-2
InChIKeyOSVGIFSKEHPNHD-UHFFFAOYSA-L
XLogP-8.10
TPSA139.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 5-8.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 6924446
3-(chloromethyl)-4-nitro-1H-pyridin-2-one
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2-(2,3-difluoro-6-nitrophenyl)acetate
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(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate?
The IUPAC name of disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate (CID 141171644) is disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate.
What is the SMILES notation for disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate?
The canonical SMILES for disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate is O=C([O-])CC(C(=O)[O-])c1[nH]ccc1[N+](=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate?
The InChIKey is OSVGIFSKEHPNHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8N2O6.2Na/c11-6(12)3-4(8(13)14)7-5(10(15)16)1-2-9-7;;/h1-2,4,9H,3H2,(H,11,12)(H,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate?
disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate has a molecular weight of 272.12 g/mol, XLogP of -8.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(3-nitro-1H-pyrrol-2-yl)butanedioate is sourced from PubChem (CID 141171644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).