3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one

C14H17N3O4 — CID 162429417

IUPAC3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
SMILESCOCCn1c(C(C)C)nc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H17N3O4/c1-9(2)13-15-12-5-4-10(17(19)20)8-11(12)14(18)16(13)6-7-21-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyNBOGREWEFUTNHU-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.07
Rot. Bonds5

About 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one

3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one (PubChem CID 162429417) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
PubChem CID162429417
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
SMILESCOCCn1c(C(C)C)nc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H17N3O4/c1-9(2)13-15-12-5-4-10(17(19)20)8-11(12)14(18)16(13)6-7-21-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyNBOGREWEFUTNHU-UHFFFAOYSA-N
XLogP2.07
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.07
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

3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one
CID 162429501
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 167631172
(E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 42713797
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
CID 42711720
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 5176976
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265511
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one (CID 162429417) is 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one is COCCn1c(C(C)C)nc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one?
The InChIKey is NBOGREWEFUTNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(2)13-15-12-5-4-10(17(19)20)8-11(12)14(18)16(13)6-7-21-3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one?
3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one has a molecular weight of 291.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 162429417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).