(3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol

C15H19N3O4 — CID 14511094

IUPAC(3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
SMILES[H]/N=C1\CCCN1[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C15H19N3O4/c1-15(2)14(19)13(17-7-3-4-12(17)16)10-8-9(18(20)21)5-6-11(10)22-15/h5-6,8,13-14,16,19H,3-4,7H2,1-2H3/b16-12+/t13-,14+/m1/s1
InChIKeyXZFYBBLMCVJSGL-XJRDAQMOSA-N
MW305.33 g/mol
LogP2.24
Rot. Bonds2

About (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol

(3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 14511094) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID14511094
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
SMILES[H]/N=C1\CCCN1[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C15H19N3O4/c1-15(2)14(19)13(17-7-3-4-12(17)16)10-8-9(18(20)21)5-6-11(10)22-15/h5-6,8,13-14,16,19H,3-4,7H2,1-2H3/b16-12+/t13-,14+/m1/s1
InChIKeyXZFYBBLMCVJSGL-XJRDAQMOSA-N
XLogP2.24
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol (CID 14511094) is (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol is [H]/N=C1\CCCN1[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is XZFYBBLMCVJSGL-XJRDAQMOSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2)14(19)13(17-7-3-4-12(17)16)10-8-9(18(20)21)5-6-11(10)22-15/h5-6,8,13-14,16,19H,3-4,7H2,1-2H3/b16-12+/t13-,14+/m1/s1.
What are the key properties of (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
(3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 305.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 14511094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).