(E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile

C16H17N3O2 — CID 58633571

IUPAC(E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\CCCC(CC)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-3-14(19(20)21)10-7-11-15(16(12-17)18-2)13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-11H2,1H3/b16-15+
InChIKeyYQSUYNZSXSVLQZ-FOCLMDBBSA-N
MW283.33 g/mol
LogP4.07
Rot. Bonds7

About (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile

(E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile (PubChem CID 58633571) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile.

Molecular Properties

Compound Name(E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile
PubChem CID58633571
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\CCCC(CC)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-3-14(19(20)21)10-7-11-15(16(12-17)18-2)13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-11H2,1H3/b16-15+
InChIKeyYQSUYNZSXSVLQZ-FOCLMDBBSA-N
XLogP4.07
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

2-(1-phenylpentylidene)propanedinitrile
CID 3597720
phenyl 4-nitrohexanoate
CID 174696245
(Z)-2-butyl-3-phenylhept-2-enenitrile
CID 164676180
1,9-dinitroheptadecylbenzene
CID 91298274
(Z)-3-phenyl-2-propylhex-2-enenitrile
CID 101359460
(E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile
CID 22095583
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene
CID 11001438
2-(6-nitrooctan-3-yloxy)-N-phenylacetamide
CID 54231655
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841
2-nitrooctylsulfanylbenzene
CID 54262979
benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
CID 175153529

Frequently Asked Questions

What is the IUPAC name of (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile?
The IUPAC name of (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile (CID 58633571) is (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile.
What is the SMILES notation for (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile?
The canonical SMILES for (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile is [C-]#[N+]/C(C#N)=C(\CCCC(CC)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile?
The InChIKey is YQSUYNZSXSVLQZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-14(19(20)21)10-7-11-15(16(12-17)18-2)13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-11H2,1H3/b16-15+.
What are the key properties of (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile?
(E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile has a molecular weight of 283.33 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-isocyano-7-nitro-3-phenylnon-2-enenitrile is sourced from PubChem (CID 58633571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).