(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol

C9H14N2O4 — CID 22946467

IUPAC(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(C(O)O)[nH]1
InChIInChI=1S/C9H14N2O4/c1-9(2,3)6-4-5(11(14)15)7(10-6)8(12)13/h4,8,10,12-13H,1-3H3
InChIKeyXISPVGJIUWYOPX-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.20
Rot. Bonds2

About (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol

(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol (PubChem CID 22946467) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol.

Molecular Properties

Compound Name(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol
PubChem CID22946467
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(C(O)O)[nH]1
InChIInChI=1S/C9H14N2O4/c1-9(2,3)6-4-5(11(14)15)7(10-6)8(12)13/h4,8,10,12-13H,1-3H3
InChIKeyXISPVGJIUWYOPX-UHFFFAOYSA-N
XLogP1.20
TPSA99.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol?
The IUPAC name of (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol (CID 22946467) is (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol.
What is the SMILES notation for (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol?
The canonical SMILES for (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol is CC(C)(C)c1cc([N+](=O)[O-])c(C(O)O)[nH]1.
What is the InChIKey of (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol?
The InChIKey is XISPVGJIUWYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-9(2,3)6-4-5(11(14)15)7(10-6)8(12)13/h4,8,10,12-13H,1-3H3.
What are the key properties of (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol?
(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol has a molecular weight of 214.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol is sourced from PubChem (CID 22946467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).