ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde

C16H24N2O4 — CID 144901527

IUPACethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde
SMILESCC.COC(C)(C)C.O=Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C9H6N2O3.C5H12O.C2H6/c12-5-7-3-6-4-8(11(13)14)1-2-9(6)10-7;1-5(2,3)6-4;1-2/h1-5,10H;1-4H3;1-2H3
InChIKeyMBRLVGZGOJSICJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.35
Rot. Bonds2

About ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde

ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde (PubChem CID 144901527) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Nameethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde
PubChem CID144901527
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nameethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde
SMILESCC.COC(C)(C)C.O=Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C9H6N2O3.C5H12O.C2H6/c12-5-7-3-6-4-8(11(13)14)1-2-9(6)10-7;1-5(2,3)6-4;1-2/h1-5,10H;1-4H3;1-2H3
InChIKeyMBRLVGZGOJSICJ-UHFFFAOYSA-N
XLogP4.35
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-formyl-1H-indol-5-yl)-5-nitro-1H-indole-2-carboxamide
CID 89298247
tert-butyl formate;5-nitro-1H-indole
CID 175288118
5-nitro-2-propyl-1H-indole
CID 12026883
5-cyclopropylidene-4-[(5-nitro-1H-indol-2-yl)methylidene]pyrazolidin-3-one
CID 91547396
2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid
CID 118322158
5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole
CID 15534182
ethyl 2-(5-nitro-1H-indol-2-yl)acetate
CID 101024398
2-methoxy-4-nitrobenzaldehyde
CID 2759599
5-chloro-2-(2-nitroethenyl)-1H-indole
CID 71441869
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3778869
methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate
CID 162668769

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde?
The IUPAC name of ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde (CID 144901527) is ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde.
What is the SMILES notation for ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde?
The canonical SMILES for ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde is CC.COC(C)(C)C.O=Cc1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde?
The InChIKey is MBRLVGZGOJSICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3.C5H12O.C2H6/c12-5-7-3-6-4-8(11(13)14)1-2-9(6)10-7;1-5(2,3)6-4;1-2/h1-5,10H;1-4H3;1-2H3.
What are the key properties of ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde?
ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde has a molecular weight of 308.38 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde is sourced from PubChem (CID 144901527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).