3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile

C16H18N4O4 — CID 67698047

IUPAC3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2CCNC2=C[N+](=O)[O-])C1O
InChIInChI=1S/C16H18N4O4/c1-16(2)15(21)14(19-6-5-18-13(19)9-20(22)23)11-7-10(8-17)3-4-12(11)24-16/h3-4,7,9,14-15,18,21H,5-6H2,1-2H3
InChIKeyKUZVMCVLMONMCG-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.11
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 67698047) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile
PubChem CID67698047
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2CCNC2=C[N+](=O)[O-])C1O
InChIInChI=1S/C16H18N4O4/c1-16(2)15(21)14(19-6-5-18-13(19)9-20(22)23)11-7-10(8-17)3-4-12(11)24-16/h3-4,7,9,14-15,18,21H,5-6H2,1-2H3
InChIKeyKUZVMCVLMONMCG-UHFFFAOYSA-N
XLogP1.11
TPSA111.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile (CID 67698047) is 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(N2CCNC2=C[N+](=O)[O-])C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is KUZVMCVLMONMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-16(2)15(21)14(19-6-5-18-13(19)9-20(22)23)11-7-10(8-17)3-4-12(11)24-16/h3-4,7,9,14-15,18,21H,5-6H2,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 330.34 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 67698047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).