ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate

C14H14N2O6 — CID 14690250

IUPACethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate
SMILESCCOC(=O)Nc1c(C)cc2c(C)cc(=O)oc2c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O6/c1-4-21-14(18)15-11-8(3)5-9-7(2)6-10(17)22-13(9)12(11)16(19)20/h5-6H,4H2,1-3H3,(H,15,18)
InChIKeyCYEIKDIDFNZBSM-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.89
Rot. Bonds3

About ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate

ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate (PubChem CID 14690250) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate
PubChem CID14690250
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Nameethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate
SMILESCCOC(=O)Nc1c(C)cc2c(C)cc(=O)oc2c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O6/c1-4-21-14(18)15-11-8(3)5-9-7(2)6-10(17)22-13(9)12(11)16(19)20/h5-6H,4H2,1-3H3,(H,15,18)
InChIKeyCYEIKDIDFNZBSM-UHFFFAOYSA-N
XLogP2.89
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate?
The IUPAC name of ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate (CID 14690250) is ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate.
What is the SMILES notation for ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate?
The canonical SMILES for ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate is CCOC(=O)Nc1c(C)cc2c(C)cc(=O)oc2c1[N+](=O)[O-].
What is the InChIKey of ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate?
The InChIKey is CYEIKDIDFNZBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-4-21-14(18)15-11-8(3)5-9-7(2)6-10(17)22-13(9)12(11)16(19)20/h5-6H,4H2,1-3H3,(H,15,18).
What are the key properties of ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate?
ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate has a molecular weight of 306.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate is sourced from PubChem (CID 14690250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).