(2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide

C12H14N2O5 — CID 99718443

IUPAC(2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide
SMILESC[C@@]1(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CCCO1
InChIInChI=1S/C12H14N2O5/c1-12(5-2-6-19-12)11(16)13-8-3-4-10(15)9(7-8)14(17)18/h3-4,7,15H,2,5-6H2,1H3,(H,13,16)/t12-/m0/s1
InChIKeyFMRWWWRRKMXOFA-LBPRGKRZSA-N
MW266.25 g/mol
LogP1.81
Rot. Bonds3

About (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide

(2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide (PubChem CID 99718443) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide
PubChem CID99718443
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide
SMILESC[C@@]1(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CCCO1
InChIInChI=1S/C12H14N2O5/c1-12(5-2-6-19-12)11(16)13-8-3-4-10(15)9(7-8)14(17)18/h3-4,7,15H,2,5-6H2,1H3,(H,13,16)/t12-/m0/s1
InChIKeyFMRWWWRRKMXOFA-LBPRGKRZSA-N
XLogP1.81
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-(6-bromonaphthalen-2-yl)-2-methyloxolane-2-carboxamide
CID 81003405
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
N-(3,5-dichloro-4-hydroxyphenyl)-2-methyloxolane-2-carboxamide
CID 82884665
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyloxolane-2-carboxamide
CID 104780599
1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
CID 115447360
(2S)-N-[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-methyloxolane-2-carboxamide
CID 51498983
4-amino-N-(4-ethyl-3-nitrophenyl)oxane-4-carboxamide
CID 115294049
4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
CID 115439717
2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 43818795
2-[5-[(2-methyloxolane-2-carbonyl)amino]indol-1-yl]acetic acid
CID 119235436
1-amino-N-(4-chloro-3-nitrophenyl)cyclobutane-1-carboxamide
CID 81178722
N-(4-hydroxy-3-nitrophenyl)-2-[(2R)-oxan-2-yl]acetamide
CID 99718437

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide?
The IUPAC name of (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide (CID 99718443) is (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide?
The canonical SMILES for (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide is C[C@@]1(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CCCO1.
What is the InChIKey of (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide?
The InChIKey is FMRWWWRRKMXOFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-12(5-2-6-19-12)11(16)13-8-3-4-10(15)9(7-8)14(17)18/h3-4,7,15H,2,5-6H2,1H3,(H,13,16)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide?
(2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide has a molecular weight of 266.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide is sourced from PubChem (CID 99718443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).