methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate

C14H18N4O5 — CID 139091232

IUPACmethyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate
SMILESCCN(CC)n1nc2ccc([N+](=O)[O-])cc2c1[C@@H](O)C(=O)OC
InChIInChI=1S/C14H18N4O5/c1-4-16(5-2)17-12(13(19)14(20)23-3)10-8-9(18(21)22)6-7-11(10)15-17/h6-8,13,19H,4-5H2,1-3H3/t13-/m1/s1
InChIKeyNBOUOZUSMNIJGU-CYBMUJFWSA-N
MW322.32 g/mol
LogP1.13
Rot. Bonds6

About methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate

methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate (PubChem CID 139091232) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate
PubChem CID139091232
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Namemethyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate
SMILESCCN(CC)n1nc2ccc([N+](=O)[O-])cc2c1[C@@H](O)C(=O)OC
InChIInChI=1S/C14H18N4O5/c1-4-16(5-2)17-12(13(19)14(20)23-3)10-8-9(18(21)22)6-7-11(10)15-17/h6-8,13,19H,4-5H2,1-3H3/t13-/m1/s1
InChIKeyNBOUOZUSMNIJGU-CYBMUJFWSA-N
XLogP1.13
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
CID 164677009
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
N,N,2-trimethyl-5-nitroindazol-3-amine
CID 12649206
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
(6-nitro-2-phenylquinolin-4-yl) N,N-diethylcarbamate
CID 21283644
ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
CID 3783543
methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate
CID 63735155
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate (CID 139091232) is methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate is CCN(CC)n1nc2ccc([N+](=O)[O-])cc2c1[C@@H](O)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate?
The InChIKey is NBOUOZUSMNIJGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-4-16(5-2)17-12(13(19)14(20)23-3)10-8-9(18(21)22)6-7-11(10)15-17/h6-8,13,19H,4-5H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate?
methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate has a molecular weight of 322.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(diethylamino)-5-nitroindazol-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 139091232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).