ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate

C13H12N4O6 — CID 7227310

IUPACethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
SMILESCCOC(=O)NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C13H12N4O6/c1-2-23-13(20)15-11(18)6-16-7-14-10-4-3-8(17(21)22)5-9(10)12(16)19/h3-5,7H,2,6H2,1H3,(H,15,18,20)
InChIKeyYMEQAXQDFIAZFZ-UHFFFAOYSA-N
MW320.26 g/mol
LogP0.58
Rot. Bonds4

About ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate

ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate (PubChem CID 7227310) has the molecular formula C13H12N4O6 and a molecular weight of 320.26 g/mol. Its IUPAC name is ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
PubChem CID7227310
Molecular FormulaC13H12N4O6
Molecular Weight320.26 g/mol
Exact Mass320.08
IUPAC Nameethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
SMILESCCOC(=O)NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C13H12N4O6/c1-2-23-13(20)15-11(18)6-16-7-14-10-4-3-8(17(21)22)5-9(10)12(16)19/h3-5,7H,2,6H2,1H3,(H,15,18,20)
InChIKeyYMEQAXQDFIAZFZ-UHFFFAOYSA-N
XLogP0.58
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227243
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
N-(2-fluorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4826132
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51286317

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate?
The IUPAC name of ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate (CID 7227310) is ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate?
The canonical SMILES for ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate is CCOC(=O)NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate?
The InChIKey is YMEQAXQDFIAZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O6/c1-2-23-13(20)15-11(18)6-16-7-14-10-4-3-8(17(21)22)5-9(10)12(16)19/h3-5,7H,2,6H2,1H3,(H,15,18,20).
What are the key properties of ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate?
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate has a molecular weight of 320.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate is sourced from PubChem (CID 7227310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).