2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile

C14H11N5O3 — CID 169339232

IUPAC2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)C=Cc2cc(NN=C(C#N)C#N)c([N+](=O)[O-])cc2O1
InChIInChI=1S/C14H11N5O3/c1-14(2)4-3-9-5-11(18-17-10(7-15)8-16)12(19(20)21)6-13(9)22-14/h3-6,18H,1-2H3
InChIKeyUXNDFTZBBUJDEK-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.59
Rot. Bonds3

About 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile

2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile (PubChem CID 169339232) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile
PubChem CID169339232
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)C=Cc2cc(NN=C(C#N)C#N)c([N+](=O)[O-])cc2O1
InChIInChI=1S/C14H11N5O3/c1-14(2)4-3-9-5-11(18-17-10(7-15)8-16)12(19(20)21)6-13(9)22-14/h3-6,18H,1-2H3
InChIKeyUXNDFTZBBUJDEK-UHFFFAOYSA-N
XLogP2.59
TPSA124.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile
CID 56695479
2-[(5-chloro-4-methyl-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337608
2-[(4-hydroxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169342003
2-[(5-fluoro-4-methoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341455
2-[(4-ethoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340530
2-[(2,5-dibromo-4-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340812
2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile
CID 169340860
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane
CID 142867747
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341384
2-[(2-chloro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337431

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile (CID 169339232) is 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile is CC1(C)C=Cc2cc(NN=C(C#N)C#N)c([N+](=O)[O-])cc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile?
The InChIKey is UXNDFTZBBUJDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-14(2)4-3-9-5-11(18-17-10(7-15)8-16)12(19(20)21)6-13(9)22-14/h3-6,18H,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile?
2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile has a molecular weight of 297.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).