N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine

C12H14N2O2 — CID 79347711

IUPACN-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(C=CCNC2CC2)c1
InChIInChI=1S/C12H14N2O2/c15-14(16)12-5-1-3-10(9-12)4-2-8-13-11-6-7-11/h1-5,9,11,13H,6-8H2
InChIKeyGPLJYONMFABIAW-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.36
Rot. Bonds5

About N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine

N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine (PubChem CID 79347711) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine
PubChem CID79347711
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(C=CCNC2CC2)c1
InChIInChI=1S/C12H14N2O2/c15-14(16)12-5-1-3-10(9-12)4-2-8-13-11-6-7-11/h1-5,9,11,13H,6-8H2
InChIKeyGPLJYONMFABIAW-UHFFFAOYSA-N
XLogP2.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
1-hex-1-enyl-3-nitrobenzene
CID 54569294
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528
N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine
CID 102327818
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine?
The IUPAC name of N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine (CID 79347711) is N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine.
What is the SMILES notation for N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine?
The canonical SMILES for N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine is O=[N+]([O-])c1cccc(C=CCNC2CC2)c1.
What is the InChIKey of N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine?
The InChIKey is GPLJYONMFABIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-14(16)12-5-1-3-10(9-12)4-2-8-13-11-6-7-11/h1-5,9,11,13H,6-8H2.
What are the key properties of N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine?
N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine has a molecular weight of 218.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine is sourced from PubChem (CID 79347711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).