N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine

C13H15ClN2O3 — CID 103067182

IUPACN-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)COc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O3/c1-9(7-15-11-3-4-11)8-19-13-6-10(14)2-5-12(13)16(17)18/h2,5-6,11,15H,1,3-4,7-8H2
InChIKeyZEYVYIKCIREQSP-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.94
Rot. Bonds7

About N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine

N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine (PubChem CID 103067182) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
PubChem CID103067182
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC NameN-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)COc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O3/c1-9(7-15-11-3-4-11)8-19-13-6-10(14)2-5-12(13)16(17)18/h2,5-6,11,15H,1,3-4,7-8H2
InChIKeyZEYVYIKCIREQSP-UHFFFAOYSA-N
XLogP2.94
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(2-fluoro-4-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066948
N-[2-[(2,5-difluorophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103067234
3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
CID 55057857
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 60882380
2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile
CID 63908427
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
2-(4-chloro-2-nitrophenoxy)-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 38931003
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine?
The IUPAC name of N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine (CID 103067182) is N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine?
The canonical SMILES for N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine is C=C(CNC1CC1)COc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine?
The InChIKey is ZEYVYIKCIREQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9(7-15-11-3-4-11)8-19-13-6-10(14)2-5-12(13)16(17)18/h2,5-6,11,15H,1,3-4,7-8H2.
What are the key properties of N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine?
N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine has a molecular weight of 282.73 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine is sourced from PubChem (CID 103067182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).