trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide

C13H14N2O4 — CID 99718464

IUPACtrans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1C1CC1
InChIInChI=1S/C13H14N2O4/c16-12-4-3-8(5-11(12)15(18)19)14-13(17)10-6-9(10)7-1-2-7/h3-5,7,9-10,16H,1-2,6H2,(H,14,17)/t9-,10-/m1/s1
InChIKeyIRKIQWDTEWMNJQ-NXEZZACHSA-N
MW262.26 g/mol
LogP2.29
Rot. Bonds4

About trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide (PubChem CID 99718464) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
PubChem CID99718464
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nametrans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1C1CC1
InChIInChI=1S/C13H14N2O4/c16-12-4-3-8(5-11(12)15(18)19)14-13(17)10-6-9(10)7-1-2-7/h3-5,7,9-10,16H,1-2,6H2,(H,14,17)/t9-,10-/m1/s1
InChIKeyIRKIQWDTEWMNJQ-NXEZZACHSA-N
XLogP2.29
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

cis-(1R,2S)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 99718466
(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 737724
(1S,2S,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7065620
2-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-3-carboxamide
CID 79382754
N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 167941963
3-amino-N-(4-bromo-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 79759975
cis-(1S,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496
trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 6545205
N-(4-hydroxy-3-nitrophenyl)-2-[(2R)-oxan-2-yl]acetamide
CID 99718437
2-[3-[(2-cyclopropylcyclopropanecarbonyl)amino]phenyl]acetic acid
CID 75482501
trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903153
N-(4-hydroxy-3-nitrophenyl)-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99718479

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide (CID 99718464) is trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide is O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1C1CC1.
What is the InChIKey of trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide?
The InChIKey is IRKIQWDTEWMNJQ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12-4-3-8(5-11(12)15(18)19)14-13(17)10-6-9(10)7-1-2-7/h3-5,7,9-10,16H,1-2,6H2,(H,14,17)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide has a molecular weight of 262.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 99718464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).