6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde

C14H14N2O7 — CID 23263103

IUPAC6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1cn([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H14N2O7/c17-5-7-4-15(14-13(20)12(19)11(18)6-23-14)10-3-8(16(21)22)1-2-9(7)10/h1-5,11-14,18-20H,6H2/t11-,12-,13+,14+/m0/s1
InChIKeyBWKFIKGGJKTAII-IGQOVBAYSA-N
MW322.27 g/mol
LogP-0.03
Rot. Bonds3

About 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde

6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde (PubChem CID 23263103) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde
PubChem CID23263103
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1cn([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H14N2O7/c17-5-7-4-15(14-13(20)12(19)11(18)6-23-14)10-3-8(16(21)22)1-2-9(7)10/h1-5,11-14,18-20H,6H2/t11-,12-,13+,14+/m0/s1
InChIKeyBWKFIKGGJKTAII-IGQOVBAYSA-N
XLogP-0.03
TPSA135.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2-formyl-5-nitrophenyl) hypobromite
CID 174599532
(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
CID 10800374
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
CID 59360726
1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045362
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde
CID 22135516
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-nitroindol-1-yl)oxolane-3,4-diol
CID 14703262
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde?
The IUPAC name of 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde (CID 23263103) is 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde.
What is the SMILES notation for 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde?
The canonical SMILES for 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde is O=Cc1cn([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde?
The InChIKey is BWKFIKGGJKTAII-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H14N2O7/c17-5-7-4-15(14-13(20)12(19)11(18)6-23-14)10-3-8(16(21)22)1-2-9(7)10/h1-5,11-14,18-20H,6H2/t11-,12-,13+,14+/m0/s1.
What are the key properties of 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde?
6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde has a molecular weight of 322.27 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde is sourced from PubChem (CID 23263103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).