N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide

C12H16N2O4 — CID 107681171

IUPACN-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-8(2)7-11(16)13-12-9(14(17)18)5-4-6-10(12)15/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)
InChIKeyVVBKJZGZRXWNTE-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.68
Rot. Bonds5

About N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide

N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide (PubChem CID 107681171) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide.

Molecular Properties

Compound NameN-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide
PubChem CID107681171
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-8(2)7-11(16)13-12-9(14(17)18)5-4-6-10(12)15/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)
InChIKeyVVBKJZGZRXWNTE-UHFFFAOYSA-N
XLogP2.68
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-6-nitrophenyl)-3-oxobutanamide
CID 107681107
N-(2-hydroxy-6-nitrophenyl)-2-propan-2-yloxyacetamide
CID 107681464
4-amino-N-(2-fluoro-6-nitrophenyl)-3-methylbutanamide
CID 81310551
2-bromo-N-(2-hydroxy-6-nitrophenyl)propanamide
CID 107906031
N-(2-hydroxy-6-nitrophenyl)but-3-enamide
CID 107681224
4-chloro-N-(2-hydroxy-6-nitrophenyl)butanamide
CID 107679551
N-(2-hydroxy-6-nitrophenyl)-3-phenylpropanamide
CID 107681392
2-amino-N-[2-(2-hydroxy-6-nitroanilino)-2-oxoethyl]acetamide
CID 107681048
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
N-(2-hydroxy-6-nitrophenyl)-2-phenoxyacetamide
CID 107681256
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595
N-(2-hydroxy-6-nitrophenyl)prop-2-enamide
CID 107679556

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide?
The IUPAC name of N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide (CID 107681171) is N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide.
What is the SMILES notation for N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide?
The canonical SMILES for N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide is CCC(C)CC(=O)Nc1c(O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide?
The InChIKey is VVBKJZGZRXWNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-8(2)7-11(16)13-12-9(14(17)18)5-4-6-10(12)15/h4-6,8,15H,3,7H2,1-2H3,(H,13,16).
What are the key properties of N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide?
N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide has a molecular weight of 252.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide is sourced from PubChem (CID 107681171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).