N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide

C16H16N4O4 — CID 15042192

IUPACN-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide
SMILESCC(=O)N(C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21)/C(C)=N/C#N
InChIInChI=1S/C16H16N4O4/c1-10(18-9-17)19(11(2)21)14-8-16(3,4)24-15-6-5-12(20(22)23)7-13(14)15/h5-8H,1-4H3/b18-10+
InChIKeyLQEIBLRSNVEIIW-VCHYOVAHSA-N
MW328.33 g/mol
LogP2.85
Rot. Bonds2

About N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide

N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide (PubChem CID 15042192) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide.

Molecular Properties

Compound NameN-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide
PubChem CID15042192
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC NameN-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide
SMILESCC(=O)N(C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21)/C(C)=N/C#N
InChIInChI=1S/C16H16N4O4/c1-10(18-9-17)19(11(2)21)14-8-16(3,4)24-15-6-5-12(20(22)23)7-13(14)15/h5-8H,1-4H3/b18-10+
InChIKeyLQEIBLRSNVEIIW-VCHYOVAHSA-N
XLogP2.85
TPSA108.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide?
The IUPAC name of N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide (CID 15042192) is N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide.
What is the SMILES notation for N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide?
The canonical SMILES for N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide is CC(=O)N(C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21)/C(C)=N/C#N.
What is the InChIKey of N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide?
The InChIKey is LQEIBLRSNVEIIW-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-10(18-9-17)19(11(2)21)14-8-16(3,4)24-15-6-5-12(20(22)23)7-13(14)15/h5-8H,1-4H3/b18-10+.
What are the key properties of N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide?
N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide has a molecular weight of 328.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide is sourced from PubChem (CID 15042192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).