1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde

C9H9N3O3 — CID 174547856

IUPAC1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde
SMILESCN1NC(C=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C9H9N3O3/c1-11-7-3-2-4-8(12(14)15)9(7)6(5-13)10-11/h2-6,10H,1H3
InChIKeyCJALCSJBUOTIHD-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.79
Rot. Bonds2

About 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde

1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde (PubChem CID 174547856) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde
PubChem CID174547856
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde
SMILESCN1NC(C=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C9H9N3O3/c1-11-7-3-2-4-8(12(14)15)9(7)6(5-13)10-11/h2-6,10H,1H3
InChIKeyCJALCSJBUOTIHD-UHFFFAOYSA-N
XLogP0.79
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 5122445
2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole
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CID 4158950
ethane;2-nitrobenzaldehyde
CID 91029364
1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
CID 63076082
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
2-(4-methoxyphenyl)-3-nitrobenzaldehyde
CID 174417742
1,4-dimethyl-5-nitroquinoxaline-2,3-dione
CID 177185302
sodium 2-nitrobenzaldehyde
CID 23669302
3-nitronaphthalene-2-carbaldehyde
CID 12069028
(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130715072
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde?
The IUPAC name of 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde (CID 174547856) is 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde.
What is the SMILES notation for 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde?
The canonical SMILES for 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde is CN1NC(C=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde?
The InChIKey is CJALCSJBUOTIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-11-7-3-2-4-8(12(14)15)9(7)6(5-13)10-11/h2-6,10H,1H3.
What are the key properties of 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde?
1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde has a molecular weight of 207.19 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde is sourced from PubChem (CID 174547856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).