3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione

C10H13N3O5 — CID 102735166

IUPAC3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n([C@H]2CCC[C@@H]2O)c1=O
InChIInChI=1S/C10H13N3O5/c1-11-5-7(13(17)18)9(15)12(10(11)16)6-3-2-4-8(6)14/h5-6,8,14H,2-4H2,1H3/t6-,8-/m0/s1
InChIKeyBLTJUTCETXQAHB-XPUUQOCRSA-N
MW255.23 g/mol
LogP-0.46
Rot. Bonds2

About 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione

3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 102735166) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID102735166
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n([C@H]2CCC[C@@H]2O)c1=O
InChIInChI=1S/C10H13N3O5/c1-11-5-7(13(17)18)9(15)12(10(11)16)6-3-2-4-8(6)14/h5-6,8,14H,2-4H2,1H3/t6-,8-/m0/s1
InChIKeyBLTJUTCETXQAHB-XPUUQOCRSA-N
XLogP-0.46
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
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-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801349
3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801324
3-(2-hydroxycyclopentyl)-5-nitro-1,3-benzoxazol-2-one
CID 60884906
7-chloro-5-(2-hydroxycyclopentyl)-2-methylpyrazolo[3,4-c]quinolin-4-one
CID 172525187
3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one
CID 102735053
3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione
CID 66472937
methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate
CID 79022153
trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 102732374
4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide
CID 95151678
trans-(1S,2S)-2-(2,4-dimethyl-5-nitrophenoxy)cyclopentan-1-ol
CID 114088176
2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
CID 115930742
5-bromo-1-cyclobutyl-3-nitropyridin-2-one
CID 136544612

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 102735166) is 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([N+](=O)[O-])c(=O)n([C@H]2CCC[C@@H]2O)c1=O.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is BLTJUTCETXQAHB-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-11-5-7(13(17)18)9(15)12(10(11)16)6-3-2-4-8(6)14/h5-6,8,14H,2-4H2,1H3/t6-,8-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 255.23 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 102735166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).