2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile

C22H19N3O3 — CID 11696426

IUPAC2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
SMILESCOc1ccc2c(c1)CC[C@@H]([C@@H](C[N+](=O)[O-])c1ccccc1)C2=C(C#N)C#N
InChIInChI=1S/C22H19N3O3/c1-28-18-8-10-19-16(11-18)7-9-20(22(19)17(12-23)13-24)21(14-25(26)27)15-5-3-2-4-6-15/h2-6,8,10-11,20-21H,7,9,14H2,1H3/t20-,21-/m0/s1
InChIKeyYCCOUOWCRLACHP-SFTDATJTSA-N
MW373.41 g/mol
LogP4.12
Rot. Bonds5

About 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile

2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile (PubChem CID 11696426) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
PubChem CID11696426
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
SMILESCOc1ccc2c(c1)CC[C@@H]([C@@H](C[N+](=O)[O-])c1ccccc1)C2=C(C#N)C#N
InChIInChI=1S/C22H19N3O3/c1-28-18-8-10-19-16(11-18)7-9-20(22(19)17(12-23)13-24)21(14-25(26)27)15-5-3-2-4-6-15/h2-6,8,10-11,20-21H,7,9,14H2,1H3/t20-,21-/m0/s1
InChIKeyYCCOUOWCRLACHP-SFTDATJTSA-N
XLogP4.12
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
CID 44557188
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758
2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
CID 94714144
[[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea
CID 139229371
3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135
2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 178159401
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one
CID 102027090

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile (CID 11696426) is 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile is COc1ccc2c(c1)CC[C@@H]([C@@H](C[N+](=O)[O-])c1ccccc1)C2=C(C#N)C#N.
What is the InChIKey of 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The InChIKey is YCCOUOWCRLACHP-SFTDATJTSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-28-18-8-10-19-16(11-18)7-9-20(22(19)17(12-23)13-24)21(14-25(26)27)15-5-3-2-4-6-15/h2-6,8,10-11,20-21H,7,9,14H2,1H3/t20-,21-/m0/s1.
What are the key properties of 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile has a molecular weight of 373.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile is sourced from PubChem (CID 11696426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).