3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one

C10H8F3N3O3 — CID 171436775

IUPAC3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCC(n1ccc2[nH]cc([N+](=O)[O-])c2c1=O)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3/c1-5(10(11,12)13)15-3-2-6-8(9(15)17)7(4-14-6)16(18)19/h2-5,14H,1H3
InChIKeyNLXSOYFADIDTHD-UHFFFAOYSA-N
MW275.19 g/mol
LogP2.36
Rot. Bonds2

About 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one

3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 171436775) has the molecular formula C10H8F3N3O3 and a molecular weight of 275.19 g/mol. Its IUPAC name is 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID171436775
Molecular FormulaC10H8F3N3O3
Molecular Weight275.19 g/mol
Exact Mass275.05
IUPAC Name3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCC(n1ccc2[nH]cc([N+](=O)[O-])c2c1=O)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3/c1-5(10(11,12)13)15-3-2-6-8(9(15)17)7(4-14-6)16(18)19/h2-5,14H,1H3
InChIKeyNLXSOYFADIDTHD-UHFFFAOYSA-N
XLogP2.36
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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5-chloro-3-nitro-1H-quinolin-4-one
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ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione
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ethane;3-nitro-1-propan-2-ylpyridin-2-one
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4-methyl-3-nitro-1H-pyrrolo[2,3-c]pyridine
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1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one
CID 173172798
3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one
CID 124672283
3-nitro-1H-indol-6-amine
CID 90920092
3-chloro-4-nitro-1H-indole
CID 12049863
7-nitro-1,5-dihydro-1,5-naphthyridine-2,8-dione
CID 118703417

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one (CID 171436775) is 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one is CC(n1ccc2[nH]cc([N+](=O)[O-])c2c1=O)C(F)(F)F.
What is the InChIKey of 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NLXSOYFADIDTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O3/c1-5(10(11,12)13)15-3-2-6-8(9(15)17)7(4-14-6)16(18)19/h2-5,14H,1H3.
What are the key properties of 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one?
3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 275.19 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 171436775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).