3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde

C11H9ClN4O3 — CID 174434238

IUPAC3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde
SMILESCC1=C(C=O)N=C(c2ccc(Cl)c([N+](=O)[O-])c2)NN1
InChIInChI=1S/C11H9ClN4O3/c1-6-9(5-17)13-11(15-14-6)7-2-3-8(12)10(4-7)16(18)19/h2-5,14H,1H3,(H,13,15)
InChIKeyHRLKTKGXERPLAW-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.53
Rot. Bonds3

About 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde

3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde (PubChem CID 174434238) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde
PubChem CID174434238
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde
SMILESCC1=C(C=O)N=C(c2ccc(Cl)c([N+](=O)[O-])c2)NN1
InChIInChI=1S/C11H9ClN4O3/c1-6-9(5-17)13-11(15-14-6)7-2-3-8(12)10(4-7)16(18)19/h2-5,14H,1H3,(H,13,15)
InChIKeyHRLKTKGXERPLAW-UHFFFAOYSA-N
XLogP1.53
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(4-chloro-3-nitrophenyl)benzaldehyde
CID 82039643
(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
CID 135699336
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
CID 135699340
3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde
CID 82039651
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
5-(4-bromophenyl)-2-(4-chloro-3-nitrophenyl)-1H-imidazole
CID 143152406
6-(4-chloro-3-nitrophenyl)-2-propylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878439
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde (CID 174434238) is 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde is CC1=C(C=O)N=C(c2ccc(Cl)c([N+](=O)[O-])c2)NN1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde?
The InChIKey is HRLKTKGXERPLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-6-9(5-17)13-11(15-14-6)7-2-3-8(12)10(4-7)16(18)19/h2-5,14H,1H3,(H,13,15).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde?
3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde has a molecular weight of 280.67 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde is sourced from PubChem (CID 174434238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).