(1S)-1-(3-nitrophenyl)but-3-en-1-amine

C10H12N2O2 — CID 171217518

IUPAC(1S)-1-(3-nitrophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O2/c1-2-4-10(11)8-5-3-6-9(7-8)12(13)14/h2-3,5-7,10H,1,4,11H2/t10-/m0/s1
InChIKeyHZJJLVHHTOSTGQ-JTQLQIEISA-N
MW192.22 g/mol
LogP2.17
Rot. Bonds4

About (1S)-1-(3-nitrophenyl)but-3-en-1-amine

(1S)-1-(3-nitrophenyl)but-3-en-1-amine (PubChem CID 171217518) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (1S)-1-(3-nitrophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-nitrophenyl)but-3-en-1-amine
PubChem CID171217518
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(1S)-1-(3-nitrophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O2/c1-2-4-10(11)8-5-3-6-9(7-8)12(13)14/h2-3,5-7,10H,1,4,11H2/t10-/m0/s1
InChIKeyHZJJLVHHTOSTGQ-JTQLQIEISA-N
XLogP2.17
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
2-(3-nitrophenyl)pent-4-enal
CID 142892721
1-(3-nitrophenyl)butan-1-amine
CID 43200371
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-nitrophenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(3-nitrophenyl)but-3-en-1-amine (CID 171217518) is (1S)-1-(3-nitrophenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3-nitrophenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(3-nitrophenyl)but-3-en-1-amine is C=CC[C@H](N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-(3-nitrophenyl)but-3-en-1-amine?
The InChIKey is HZJJLVHHTOSTGQ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-4-10(11)8-5-3-6-9(7-8)12(13)14/h2-3,5-7,10H,1,4,11H2/t10-/m0/s1.
What are the key properties of (1S)-1-(3-nitrophenyl)but-3-en-1-amine?
(1S)-1-(3-nitrophenyl)but-3-en-1-amine has a molecular weight of 192.22 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-nitrophenyl)but-3-en-1-amine is sourced from PubChem (CID 171217518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).