3-nitro-6-phenylmethoxy-1H-pyridin-2-one

C12H10N2O4 — CID 167456501

IUPAC3-nitro-6-phenylmethoxy-1H-pyridin-2-one
SMILESO=c1[nH]c(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4/c15-12-10(14(16)17)6-7-11(13-12)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15)
InChIKeyKHSITUIJNFDDNS-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.86
Rot. Bonds4

About 3-nitro-6-phenylmethoxy-1H-pyridin-2-one

3-nitro-6-phenylmethoxy-1H-pyridin-2-one (PubChem CID 167456501) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-nitro-6-phenylmethoxy-1H-pyridin-2-one.

Molecular Properties

Compound Name3-nitro-6-phenylmethoxy-1H-pyridin-2-one
PubChem CID167456501
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-nitro-6-phenylmethoxy-1H-pyridin-2-one
SMILESO=c1[nH]c(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4/c15-12-10(14(16)17)6-7-11(13-12)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15)
InChIKeyKHSITUIJNFDDNS-UHFFFAOYSA-N
XLogP1.86
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.86
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

5-nitro-2-phenylmethoxy-1H-pyridin-4-one
CID 146662488
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
5-nitro-6-phenylmethoxypyridine-2-carboxylic acid
CID 22565263
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-ethenyl-4-nitro-7-phenylmethoxy-1H-indole
CID 70418150
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 63811604
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-phenylmethoxy-1H-pyridin-2-one?
The IUPAC name of 3-nitro-6-phenylmethoxy-1H-pyridin-2-one (CID 167456501) is 3-nitro-6-phenylmethoxy-1H-pyridin-2-one.
What is the SMILES notation for 3-nitro-6-phenylmethoxy-1H-pyridin-2-one?
The canonical SMILES for 3-nitro-6-phenylmethoxy-1H-pyridin-2-one is O=c1[nH]c(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-6-phenylmethoxy-1H-pyridin-2-one?
The InChIKey is KHSITUIJNFDDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12-10(14(16)17)6-7-11(13-12)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15).
What are the key properties of 3-nitro-6-phenylmethoxy-1H-pyridin-2-one?
3-nitro-6-phenylmethoxy-1H-pyridin-2-one has a molecular weight of 246.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-phenylmethoxy-1H-pyridin-2-one is sourced from PubChem (CID 167456501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).