methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate

C10H10N2O4 — CID 59440122

IUPACmethyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C10H10N2O4/c1-16-10(13)9-4-6-2-3-7(12(14)15)5-8(6)11-9/h2-3,5,9,11H,4H2,1H3/t9-/m0/s1
InChIKeyPEFQAKIOILEYAZ-VIFPVBQESA-N
MW222.20 g/mol
LogP1.10
Rot. Bonds2

About methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate

methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 59440122) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID59440122
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namemethyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C10H10N2O4/c1-16-10(13)9-4-6-2-3-7(12(14)15)5-8(6)11-9/h2-3,5,9,11H,4H2,1H3/t9-/m0/s1
InChIKeyPEFQAKIOILEYAZ-VIFPVBQESA-N
XLogP1.10
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
N-(4-nitrophenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 46216462
2-butyl-6-nitro-2,3-dihydro-1H-indole
CID 151493892
methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate
CID 168876708
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone
CID 66876753
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfanylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59191811

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate (CID 59440122) is methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate is COC(=O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2N1.
What is the InChIKey of methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is PEFQAKIOILEYAZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10N2O4/c1-16-10(13)9-4-6-2-3-7(12(14)15)5-8(6)11-9/h2-3,5,9,11H,4H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate?
methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 222.20 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 59440122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).