(1S)-1-(2-nitrophenyl)prop-2-en-1-amine

C9H10N2O2 — CID 131167778

IUPAC(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O2/c1-2-8(10)7-5-3-4-6-9(7)11(12)13/h2-6,8H,1,10H2/t8-/m0/s1
InChIKeyXNYSEKKQPWUKDJ-QMMMGPOBSA-N
MW178.19 g/mol
LogP1.78
Rot. Bonds3

About (1S)-1-(2-nitrophenyl)prop-2-en-1-amine

(1S)-1-(2-nitrophenyl)prop-2-en-1-amine (PubChem CID 131167778) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1S)-1-(2-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
PubChem CID131167778
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O2/c1-2-8(10)7-5-3-4-6-9(7)11(12)13/h2-6,8H,1,10H2/t8-/m0/s1
InChIKeyXNYSEKKQPWUKDJ-QMMMGPOBSA-N
XLogP1.78
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.78
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

(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine
CID 171311381
(1R)-1-(5-fluoro-2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 171206003
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene
CID 139263517
(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol
CID 102050815
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(2-nitrophenyl)prop-2-en-1-amine (CID 131167778) is (1S)-1-(2-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(2-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(2-nitrophenyl)prop-2-en-1-amine is C=C[C@H](N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(2-nitrophenyl)prop-2-en-1-amine?
The InChIKey is XNYSEKKQPWUKDJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-8(10)7-5-3-4-6-9(7)11(12)13/h2-6,8H,1,10H2/t8-/m0/s1.
What are the key properties of (1S)-1-(2-nitrophenyl)prop-2-en-1-amine?
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine has a molecular weight of 178.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 131167778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).