2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid

C15H20N2O4 — CID 122039439

IUPAC2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid
SMILESCCCCC(NC/C=C/c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H20N2O4/c1-2-3-9-13(15(18)19)16-11-6-8-12-7-4-5-10-14(12)17(20)21/h4-8,10,13,16H,2-3,9,11H2,1H3,(H,18,19)/b8-6+
InChIKeyDZTMTIIBWMBJNI-SOFGYWHQSA-N
MW292.33 g/mol
LogP2.84
Rot. Bonds9

About 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid

2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid (PubChem CID 122039439) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid
PubChem CID122039439
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid
SMILESCCCCC(NC/C=C/c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H20N2O4/c1-2-3-9-13(15(18)19)16-11-6-8-12-7-4-5-10-14(12)17(20)21/h4-8,10,13,16H,2-3,9,11H2,1H3,(H,18,19)/b8-6+
InChIKeyDZTMTIIBWMBJNI-SOFGYWHQSA-N
XLogP2.84
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630377
2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 120509471
(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid
CID 122044756
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120614484
2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol
CID 109380107
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[3-(2-nitrophenyl)prop-2-enyl-propylamino]ethanol
CID 2845788
N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
CID 119108192
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid?
The IUPAC name of 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid (CID 122039439) is 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid is CCCCC(NC/C=C/c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid?
The InChIKey is DZTMTIIBWMBJNI-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-3-9-13(15(18)19)16-11-6-8-12-7-4-5-10-14(12)17(20)21/h4-8,10,13,16H,2-3,9,11H2,1H3,(H,18,19)/b8-6+.
What are the key properties of 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid?
2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid is sourced from PubChem (CID 122039439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).