ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate

C14H15N3O5 — CID 6420649

IUPACethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
SMILESCCOC(=O)CCn1c(C)nc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H15N3O5/c1-3-22-13(18)6-7-16-9(2)15-12-5-4-10(17(20)21)8-11(12)14(16)19/h4-5,8H,3,6-7H2,1-2H3
InChIKeyKQICKVLPRQJEHG-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.57
Rot. Bonds5

About ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate

ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate (PubChem CID 6420649) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
PubChem CID6420649
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Nameethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
SMILESCCOC(=O)CCn1c(C)nc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H15N3O5/c1-3-22-13(18)6-7-16-9(2)15-12-5-4-10(17(20)21)8-11(12)14(16)19/h4-5,8H,3,6-7H2,1-2H3
InChIKeyKQICKVLPRQJEHG-UHFFFAOYSA-N
XLogP1.57
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
ethyl 3-(2-chloro-6-methyl-4-oxoquinazolin-3-yl)propanoate
CID 170902286
diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
CID 139233653
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one
CID 162429501
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192
3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
CID 141237772
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate (CID 6420649) is ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate is CCOC(=O)CCn1c(C)nc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is KQICKVLPRQJEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-3-22-13(18)6-7-16-9(2)15-12-5-4-10(17(20)21)8-11(12)14(16)19/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate?
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 305.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 6420649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).