ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate

C13H13N3O4 — CID 139673192

IUPACethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
SMILESCCOC(=O)c1nc(CC)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H13N3O4/c1-3-11-14-10-6-5-8(16(18)19)7-9(10)12(15-11)13(17)20-4-2/h5-7H,3-4H2,1-2H3
InChIKeyYPWPDOREOVEKGH-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.28
Rot. Bonds4

About ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate

ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate (PubChem CID 139673192) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
PubChem CID139673192
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
SMILESCCOC(=O)c1nc(CC)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H13N3O4/c1-3-11-14-10-6-5-8(16(18)19)7-9(10)12(15-11)13(17)20-4-2/h5-7H,3-4H2,1-2H3
InChIKeyYPWPDOREOVEKGH-UHFFFAOYSA-N
XLogP2.28
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
CID 164677009
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
CID 3783543
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
2-methyl-6-nitroquinoline-4-carboxamide
CID 22397065
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate?
The IUPAC name of ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate (CID 139673192) is ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate?
The canonical SMILES for ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate is CCOC(=O)c1nc(CC)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate?
The InChIKey is YPWPDOREOVEKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-11-14-10-6-5-8(16(18)19)7-9(10)12(15-11)13(17)20-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate?
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate is sourced from PubChem (CID 139673192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).