3-(iodoamino)-6-phenylhex-5-enoic acid

C12H14INO2 — CID 154929098

IUPAC3-(iodoamino)-6-phenylhex-5-enoic acid
SMILESO=C(O)CC(CC=Cc1ccccc1)NI
InChIInChI=1S/C12H14INO2/c13-14-11(9-12(15)16)8-4-7-10-5-2-1-3-6-10/h1-7,11,14H,8-9H2,(H,15,16)
InChIKeyHRQWNVJIDVSSPK-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.87
Rot. Bonds6

About 3-(iodoamino)-6-phenylhex-5-enoic acid

3-(iodoamino)-6-phenylhex-5-enoic acid (PubChem CID 154929098) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is 3-(iodoamino)-6-phenylhex-5-enoic acid.

Molecular Properties

Compound Name3-(iodoamino)-6-phenylhex-5-enoic acid
PubChem CID154929098
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name3-(iodoamino)-6-phenylhex-5-enoic acid
SMILESO=C(O)CC(CC=Cc1ccccc1)NI
InChIInChI=1S/C12H14INO2/c13-14-11(9-12(15)16)8-4-7-10-5-2-1-3-6-10/h1-7,11,14H,8-9H2,(H,15,16)
InChIKeyHRQWNVJIDVSSPK-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
CID 53398005
dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
CID 57271011
(E)-2-ethenyl-5-phenylpent-4-enoic acid
CID 101258339
(1E,7E)-5-hydroxy-1,8-diphenylocta-1,7-dien-4-one
CID 101237032
(E)-5-phenylpent-4-enoic acid
CID 5370650
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304
2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
3-ethyl-6-phenylhex-5-en-2-one
CID 76864530
trihydroxy(3-phenylprop-2-enyl)phosphanium
CID 70142410
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696

Frequently Asked Questions

What is the IUPAC name of 3-(iodoamino)-6-phenylhex-5-enoic acid?
The IUPAC name of 3-(iodoamino)-6-phenylhex-5-enoic acid (CID 154929098) is 3-(iodoamino)-6-phenylhex-5-enoic acid.
What is the SMILES notation for 3-(iodoamino)-6-phenylhex-5-enoic acid?
The canonical SMILES for 3-(iodoamino)-6-phenylhex-5-enoic acid is O=C(O)CC(CC=Cc1ccccc1)NI.
What is the InChIKey of 3-(iodoamino)-6-phenylhex-5-enoic acid?
The InChIKey is HRQWNVJIDVSSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2/c13-14-11(9-12(15)16)8-4-7-10-5-2-1-3-6-10/h1-7,11,14H,8-9H2,(H,15,16).
What are the key properties of 3-(iodoamino)-6-phenylhex-5-enoic acid?
3-(iodoamino)-6-phenylhex-5-enoic acid has a molecular weight of 331.15 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodoamino)-6-phenylhex-5-enoic acid is sourced from PubChem (CID 154929098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).