1,3-dimethyl-6-nitro-2H-perimidine

C13H13N3O2 — CID 3529948

IUPAC1,3-dimethyl-6-nitro-2H-perimidine
SMILESCN1CN(C)c2ccc([N+](=O)[O-])c3cccc1c23
InChIInChI=1S/C13H13N3O2/c1-14-8-15(2)12-7-6-10(16(17)18)9-4-3-5-11(14)13(9)12/h3-7H,8H2,1-2H3
InChIKeySCPRJXKNFHBUKU-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.59
Rot. Bonds1

About 1,3-dimethyl-6-nitro-2H-perimidine

1,3-dimethyl-6-nitro-2H-perimidine (PubChem CID 3529948) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1,3-dimethyl-6-nitro-2H-perimidine.

Molecular Properties

Compound Name1,3-dimethyl-6-nitro-2H-perimidine
PubChem CID3529948
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1,3-dimethyl-6-nitro-2H-perimidine
SMILESCN1CN(C)c2ccc([N+](=O)[O-])c3cccc1c23
InChIInChI=1S/C13H13N3O2/c1-14-8-15(2)12-7-6-10(16(17)18)9-4-3-5-11(14)13(9)12/h3-7H,8H2,1-2H3
InChIKeySCPRJXKNFHBUKU-UHFFFAOYSA-N
XLogP2.59
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)-2,3-dihydro-1H-perimidine
CID 256654
2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine
CID 727031
2-(4-nitrophenyl)-2,3-dihydro-1H-perimidine
CID 668469
2-(4-Nitro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 3124727
2,3-Dihydro-1,2,2,3-tetramethyl-1H-perimidine
CID 144053
Pyrrolidine, 1-(4-nitro-1-naphthalenyl)-
CID 4430623
1,3-dimethyl-1H-perimidin-2(3H)-one
CID 745098
1,3-diethyl-1H-perimidin-2(3H)-one
CID 802300
2,3-Dihydro-1,3-dimethyl-1H-perimidine
CID 142164
1,2,3-trimethyl-2,3-dihydro-1H-perimidine
CID 830670
N,N-dimethyl-4-(4-nitrophenylazo)-1-naphthylamine
CID 3682098
2-[Cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile
CID 71520449

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-nitro-2H-perimidine?
The IUPAC name of 1,3-dimethyl-6-nitro-2H-perimidine (CID 3529948) is 1,3-dimethyl-6-nitro-2H-perimidine.
What is the SMILES notation for 1,3-dimethyl-6-nitro-2H-perimidine?
The canonical SMILES for 1,3-dimethyl-6-nitro-2H-perimidine is CN1CN(C)c2ccc([N+](=O)[O-])c3cccc1c23.
What is the InChIKey of 1,3-dimethyl-6-nitro-2H-perimidine?
The InChIKey is SCPRJXKNFHBUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-14-8-15(2)12-7-6-10(16(17)18)9-4-3-5-11(14)13(9)12/h3-7H,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-nitro-2H-perimidine?
1,3-dimethyl-6-nitro-2H-perimidine has a molecular weight of 243.27 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-nitro-2H-perimidine is sourced from PubChem (CID 3529948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).