N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide

C16H18N4O4 — CID 15042183

IUPACN'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide
SMILESC/C(=N\C#N)N(CCO)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18N4O4/c1-11(18-10-17)19(6-7-21)14-9-16(2,3)24-15-5-4-12(20(22)23)8-13(14)15/h4-5,8-9,21H,6-7H2,1-3H3/b18-11+
InChIKeyBLQNHVWTTXZSAS-WOJGMQOQSA-N
MW330.34 g/mol
LogP2.30
Rot. Bonds4

About N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide

N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide (PubChem CID 15042183) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide.

Molecular Properties

Compound NameN'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide
PubChem CID15042183
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide
SMILESC/C(=N\C#N)N(CCO)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18N4O4/c1-11(18-10-17)19(6-7-21)14-9-16(2,3)24-15-5-4-12(20(22)23)8-13(14)15/h4-5,8-9,21H,6-7H2,1-3H3/b18-11+
InChIKeyBLQNHVWTTXZSAS-WOJGMQOQSA-N
XLogP2.30
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
3-(2,2-dimethyl-6-nitrochromen-4-yl)pyridine
CID 18987732
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[5-bromo-1-(2,2-dimethyl-6-nitrochromen-4-yl)-6-oxo-3-pyridinyl]acetamide
CID 22122949
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine
CID 88500485
1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine
CID 54119090
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine
CID 135004711
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311

Frequently Asked Questions

What is the IUPAC name of N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide?
The IUPAC name of N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide (CID 15042183) is N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide.
What is the SMILES notation for N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide?
The canonical SMILES for N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide is C/C(=N\C#N)N(CCO)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide?
The InChIKey is BLQNHVWTTXZSAS-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11(18-10-17)19(6-7-21)14-9-16(2,3)24-15-5-4-12(20(22)23)8-13(14)15/h4-5,8-9,21H,6-7H2,1-3H3/b18-11+.
What are the key properties of N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide?
N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide has a molecular weight of 330.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide is sourced from PubChem (CID 15042183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).