N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide

C14H18N2O5 — CID 114630935

IUPACN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide
SMILESCOc1c(C(=O)NC2CC(O)C2(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(2)10(7-11(14)17)15-13(18)8-5-4-6-9(16(19)20)12(8)21-3/h4-6,10-11,17H,7H2,1-3H3,(H,15,18)
InChIKeySPOIRIBHSHVDKB-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.49
Rot. Bonds4

About N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide

N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide (PubChem CID 114630935) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide
PubChem CID114630935
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide
SMILESCOc1c(C(=O)NC2CC(O)C2(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(2)10(7-11(14)17)15-13(18)8-5-4-6-9(16(19)20)12(8)21-3/h4-6,10-11,17H,7H2,1-3H3,(H,15,18)
InChIKeySPOIRIBHSHVDKB-UHFFFAOYSA-N
XLogP1.49
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-hydroxy-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methoxybenzamide
CID 114630957
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
N-(3-hydroxy-2,2-dimethylcyclobutyl)quinoline-4-carboxamide
CID 114631332
2,2-dimethyl-3-[(2-methyl-3-nitrophenyl)methylamino]cyclobutan-1-ol
CID 114629537
3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 104832503
3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114630159
2,2-dimethyl-3-[(3-nitro-2-pyridinyl)amino]cyclobutan-1-ol
CID 114630093
(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 107833599
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 114629409
N'-hydroxy-2-methoxy-3-nitrobenzenecarboximidamide
CID 134574788

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide (CID 114630935) is N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide is COc1c(C(=O)NC2CC(O)C2(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide?
The InChIKey is SPOIRIBHSHVDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2)10(7-11(14)17)15-13(18)8-5-4-6-9(16(19)20)12(8)21-3/h4-6,10-11,17H,7H2,1-3H3,(H,15,18).
What are the key properties of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide?
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide is sourced from PubChem (CID 114630935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).