3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one

C13H13N3O4 — CID 102735053

IUPAC3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1[C@H]1CCC[C@@H]1O
InChIInChI=1S/C13H13N3O4/c17-12-3-1-2-11(12)15-7-14-10-5-4-8(16(19)20)6-9(10)13(15)18/h4-7,11-12,17H,1-3H2/t11-,12-/m0/s1
InChIKeyLAOQBFATCBIJAK-RYUDHWBXSA-N
MW275.26 g/mol
LogP1.39
Rot. Bonds2

About 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one

3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one (PubChem CID 102735053) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one
PubChem CID102735053
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1[C@H]1CCC[C@@H]1O
InChIInChI=1S/C13H13N3O4/c17-12-3-1-2-11(12)15-7-14-10-5-4-8(16(19)20)6-9(10)13(15)18/h4-7,11-12,17H,1-3H2/t11-,12-/m0/s1
InChIKeyLAOQBFATCBIJAK-RYUDHWBXSA-N
XLogP1.39
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.39
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

N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
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-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7227422
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
(E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid
CID 21163888
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol
CID 102735263
3-(6-amino-4-oxoquinazolin-3-yl)piperidine-2,6-dione;carbanide;deuterio(fluoro)methane;molecular hydrogen;3-(6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione;palladium
CID 159274949
N-(cyclohexen-1-yl)-N-cyclopropyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 8522457

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one (CID 102735053) is 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1[C@H]1CCC[C@@H]1O.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one?
The InChIKey is LAOQBFATCBIJAK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-12-3-1-2-11(12)15-7-14-10-5-4-8(16(19)20)6-9(10)13(15)18/h4-7,11-12,17H,1-3H2/t11-,12-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one has a molecular weight of 275.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 102735053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).