N,2,2-trimethyl-6-nitrochromene-4-carboxamide

C13H14N2O4 — CID 15234733

IUPACN,2,2-trimethyl-6-nitrochromene-4-carboxamide
SMILESCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N2O4/c1-13(2)7-10(12(16)14-3)9-6-8(15(17)18)4-5-11(9)19-13/h4-7H,1-3H3,(H,14,16)
InChIKeyPHIPFVKBKRVXLC-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.90
Rot. Bonds2

About N,2,2-trimethyl-6-nitrochromene-4-carboxamide

N,2,2-trimethyl-6-nitrochromene-4-carboxamide (PubChem CID 15234733) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is N,2,2-trimethyl-6-nitrochromene-4-carboxamide.

Molecular Properties

Compound NameN,2,2-trimethyl-6-nitrochromene-4-carboxamide
PubChem CID15234733
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC NameN,2,2-trimethyl-6-nitrochromene-4-carboxamide
SMILESCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N2O4/c1-13(2)7-10(12(16)14-3)9-6-8(15(17)18)4-5-11(9)19-13/h4-7H,1-3H3,(H,14,16)
InChIKeyPHIPFVKBKRVXLC-UHFFFAOYSA-N
XLogP1.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N,2,2-trimethyl-6-nitrochromene-4-carboxamide?
The IUPAC name of N,2,2-trimethyl-6-nitrochromene-4-carboxamide (CID 15234733) is N,2,2-trimethyl-6-nitrochromene-4-carboxamide.
What is the SMILES notation for N,2,2-trimethyl-6-nitrochromene-4-carboxamide?
The canonical SMILES for N,2,2-trimethyl-6-nitrochromene-4-carboxamide is CNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N,2,2-trimethyl-6-nitrochromene-4-carboxamide?
The InChIKey is PHIPFVKBKRVXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2)7-10(12(16)14-3)9-6-8(15(17)18)4-5-11(9)19-13/h4-7H,1-3H3,(H,14,16).
What are the key properties of N,2,2-trimethyl-6-nitrochromene-4-carboxamide?
N,2,2-trimethyl-6-nitrochromene-4-carboxamide has a molecular weight of 262.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-6-nitrochromene-4-carboxamide is sourced from PubChem (CID 15234733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).