(1R)-1-(4-nitrophenyl)prop-2-yn-1-amine

C9H8N2O2 — CID 97036638

IUPAC(1R)-1-(4-nitrophenyl)prop-2-yn-1-amine
SMILESC#C[C@@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O2/c1-2-9(10)7-3-5-8(6-4-7)11(12)13/h1,3-6,9H,10H2/t9-/m1/s1
InChIKeyLJQFOAYHSZKTPV-SECBINFHSA-N
MW176.17 g/mol
LogP1.23
Rot. Bonds2

About (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine

(1R)-1-(4-nitrophenyl)prop-2-yn-1-amine (PubChem CID 97036638) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name(1R)-1-(4-nitrophenyl)prop-2-yn-1-amine
PubChem CID97036638
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(1R)-1-(4-nitrophenyl)prop-2-yn-1-amine
SMILESC#C[C@@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O2/c1-2-9(10)7-3-5-8(6-4-7)11(12)13/h1,3-6,9H,10H2/t9-/m1/s1
InChIKeyLJQFOAYHSZKTPV-SECBINFHSA-N
XLogP1.23
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
(4-nitrophenyl)-phenylmethanamine
CID 19975165
bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
(S)-(4-nitrophenyl)-thiophen-3-ylmethanamine
CID 171198265
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine?
The IUPAC name of (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine (CID 97036638) is (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine.
What is the SMILES notation for (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine?
The canonical SMILES for (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine is C#C[C@@H](N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine?
The InChIKey is LJQFOAYHSZKTPV-SECBINFHSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-2-9(10)7-3-5-8(6-4-7)11(12)13/h1,3-6,9H,10H2/t9-/m1/s1.
What are the key properties of (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine?
(1R)-1-(4-nitrophenyl)prop-2-yn-1-amine has a molecular weight of 176.17 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-nitrophenyl)prop-2-yn-1-amine is sourced from PubChem (CID 97036638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).