4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate

C18H16N3O5- — CID 9012101

IUPAC4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H17N3O5/c1-26-15-9-10(8-14(16(15)22)21(24)25)17-19-13-5-3-2-4-12(13)18(23)20(17)11-6-7-11/h2-5,8-9,11,17,19,22H,6-7H2,1H3/p-1/t17-/m1/s1
InChIKeyUTBOOHJGVUODTP-QGZVFWFLSA-M
MW354.34 g/mol
LogP2.41
Rot. Bonds4

About 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate

4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate (PubChem CID 9012101) has the molecular formula C18H16N3O5- and a molecular weight of 354.34 g/mol. Its IUPAC name is 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate
PubChem CID9012101
Molecular FormulaC18H16N3O5-
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H17N3O5/c1-26-15-9-10(8-14(16(15)22)21(24)25)17-19-13-5-3-2-4-12(13)18(23)20(17)11-6-7-11/h2-5,8-9,11,17,19,22H,6-7H2,1H3/p-1/t17-/m1/s1
InChIKeyUTBOOHJGVUODTP-QGZVFWFLSA-M
XLogP2.41
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
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'}

Analyze 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-cyclopropyl-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 31521568
(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012094
(2R)-3-cyclopropyl-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012085
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
CID 19617499
(2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
CID 51389127
(2R)-3-cyclopropyl-2-(6-methoxynaphthalen-2-yl)-1,2-dihydroquinazolin-4-one
CID 9008726
3-cyclopropyl-2-(4-hydroxy-3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
CID 84899990
(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011827
(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29217332
(2S)-3-cyclopropyl-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008606
(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011931

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate (CID 9012101) is 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate is COc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate?
The InChIKey is UTBOOHJGVUODTP-QGZVFWFLSA-M. The full InChI is InChI=1S/C18H17N3O5/c1-26-15-9-10(8-14(16(15)22)21(24)25)17-19-13-5-3-2-4-12(13)18(23)20(17)11-6-7-11/h2-5,8-9,11,17,19,22H,6-7H2,1H3/p-1/t17-/m1/s1.
What are the key properties of 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate?
4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate has a molecular weight of 354.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 9012101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).