3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one

C16H19N3O4 — CID 99792512

IUPAC3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1C[C@@H](O)CC1CCCC1
InChIInChI=1S/C16H19N3O4/c20-13(7-11-3-1-2-4-11)9-18-10-17-15-6-5-12(19(22)23)8-14(15)16(18)21/h5-6,8,10-11,13,20H,1-4,7,9H2/t13-/m0/s1
InChIKeyOHXAJISOEKLUQV-ZDUSSCGKSA-N
MW317.34 g/mol
LogP2.25
Rot. Bonds5

About 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one

3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one (PubChem CID 99792512) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
PubChem CID99792512
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1C[C@@H](O)CC1CCCC1
InChIInChI=1S/C16H19N3O4/c20-13(7-11-3-1-2-4-11)9-18-10-17-15-6-5-12(19(22)23)8-14(15)16(18)21/h5-6,8,10-11,13,20H,1-4,7,9H2/t13-/m0/s1
InChIKeyOHXAJISOEKLUQV-ZDUSSCGKSA-N
XLogP2.25
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.25
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'}

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Related Compounds

3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one
CID 119045927
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555
3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 41176512
3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one
CID 47556352
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
CID 65010690

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one (CID 99792512) is 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1C[C@@H](O)CC1CCCC1.
What is the InChIKey of 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The InChIKey is OHXAJISOEKLUQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-13(7-11-3-1-2-4-11)9-18-10-17-15-6-5-12(19(22)23)8-14(15)16(18)21/h5-6,8,10-11,13,20H,1-4,7,9H2/t13-/m0/s1.
What are the key properties of 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one?
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one has a molecular weight of 317.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 99792512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).