3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile

C18H14N4O3 — CID 6712478

IUPAC3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile
SMILESC[C@@H](c1ccccc1)n1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C18H14N4O3/c1-11(12-5-3-2-4-6-12)21-17(20)16(10-19)14-8-7-13(22(24)25)9-15(14)18(21)23/h2-9,11H,20H2,1H3/t11-/m0/s1
InChIKeyWUZZAONJWVSAAW-NSHDSACASA-N
MW334.34 g/mol
LogP2.97
Rot. Bonds3

About 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile

3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile (PubChem CID 6712478) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile
PubChem CID6712478
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile
SMILESC[C@@H](c1ccccc1)n1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C18H14N4O3/c1-11(12-5-3-2-4-6-12)21-17(20)16(10-19)14-8-7-13(22(24)25)9-15(14)18(21)23/h2-9,11H,20H2,1H3/t11-/m0/s1
InChIKeyWUZZAONJWVSAAW-NSHDSACASA-N
XLogP2.97
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile?
The IUPAC name of 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile (CID 6712478) is 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile?
The canonical SMILES for 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile is C[C@@H](c1ccccc1)n1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile?
The InChIKey is WUZZAONJWVSAAW-NSHDSACASA-N. The full InChI is InChI=1S/C18H14N4O3/c1-11(12-5-3-2-4-6-12)21-17(20)16(10-19)14-8-7-13(22(24)25)9-15(14)18(21)23/h2-9,11H,20H2,1H3/t11-/m0/s1.
What are the key properties of 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile?
3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile has a molecular weight of 334.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile is sourced from PubChem (CID 6712478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).