(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide

C15H14N4O4 — CID 135794995

IUPAC(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)[C@H]1CC12CCC2
InChIInChI=1S/C15H14N4O4/c20-13(10-7-15(10)4-1-5-15)18-17-12-9-6-8(19(22)23)2-3-11(9)16-14(12)21/h2-3,6,10,16,21H,1,4-5,7H2/b18-17+/t10-/m1/s1
InChIKeyOASVWRLZJIXVAM-KSADHVCASA-N
MW314.30 g/mol
LogP3.58
Rot. Bonds3

About (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide

(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide (PubChem CID 135794995) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
PubChem CID135794995
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)[C@H]1CC12CCC2
InChIInChI=1S/C15H14N4O4/c20-13(10-7-15(10)4-1-5-15)18-17-12-9-6-8(19(22)23)2-3-11(9)16-14(12)21/h2-3,6,10,16,21H,1,4-5,7H2/b18-17+/t10-/m1/s1
InChIKeyOASVWRLZJIXVAM-KSADHVCASA-N
XLogP3.58
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide
CID 4996808
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236
(3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135829483
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide
CID 135829498
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]furan-2-carboxamide
CID 3382763
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 3990281
(2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
CID 1072220
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 135749586
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]pyridine-2-carboxamide
CID 3101810
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]naphthalene-1-carboxamide
CID 135647538

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide?
The IUPAC name of (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide (CID 135794995) is (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)[C@H]1CC12CCC2.
What is the InChIKey of (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide?
The InChIKey is OASVWRLZJIXVAM-KSADHVCASA-N. The full InChI is InChI=1S/C15H14N4O4/c20-13(10-7-15(10)4-1-5-15)18-17-12-9-6-8(19(22)23)2-3-11(9)16-14(12)21/h2-3,6,10,16,21H,1,4-5,7H2/b18-17+/t10-/m1/s1.
What are the key properties of (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide?
(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide has a molecular weight of 314.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide is sourced from PubChem (CID 135794995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).