(S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol

C14H15NO5 — CID 139186711

IUPAC(S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol
SMILESC=C1[C@@H](C)[C@]1(C)[C@H](O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H15NO5/c1-7-8(2)14(7,3)13(16)9-4-11-12(20-6-19-11)5-10(9)15(17)18/h4-5,8,13,16H,1,6H2,2-3H3/t8-,13-,14-/m1/s1
InChIKeyBJUMRWSKLRPOIC-GFWSLJDESA-N
MW277.28 g/mol
LogP2.57
Rot. Bonds3

About (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol

(S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol (PubChem CID 139186711) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Name(S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol
PubChem CID139186711
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol
SMILESC=C1[C@@H](C)[C@]1(C)[C@H](O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H15NO5/c1-7-8(2)14(7,3)13(16)9-4-11-12(20-6-19-11)5-10(9)15(17)18/h4-5,8,13,16H,1,6H2,2-3H3/t8-,13-,14-/m1/s1
InChIKeyBJUMRWSKLRPOIC-GFWSLJDESA-N
XLogP2.57
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079

Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol (CID 139186711) is (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol is C=C1[C@@H](C)[C@]1(C)[C@H](O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol?
The InChIKey is BJUMRWSKLRPOIC-GFWSLJDESA-N. The full InChI is InChI=1S/C14H15NO5/c1-7-8(2)14(7,3)13(16)9-4-11-12(20-6-19-11)5-10(9)15(17)18/h4-5,8,13,16H,1,6H2,2-3H3/t8-,13-,14-/m1/s1.
What are the key properties of (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol?
(S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol has a molecular weight of 277.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,2R)-1,2-dimethyl-3-methylidenecyclopropyl]-(6-nitro-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 139186711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).