1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine

C14H15N3O4 — CID 4985529

IUPAC1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine
SMILESO=[N+]([O-])c1ccc(CN=C(C2CC2)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4/c18-16(19)12-6-5-11(13(7-12)17(20)21)8-15-14(9-1-2-9)10-3-4-10/h5-7,9-10H,1-4,8H2
InChIKeyCPXLZHGQSXPVID-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.26
Rot. Bonds6

About 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine

1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine (PubChem CID 4985529) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine.

Molecular Properties

Compound Name1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine
PubChem CID4985529
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine
SMILESO=[N+]([O-])c1ccc(CN=C(C2CC2)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4/c18-16(19)12-6-5-11(13(7-12)17(20)21)8-15-14(9-1-2-9)10-3-4-10/h5-7,9-10H,1-4,8H2
InChIKeyCPXLZHGQSXPVID-UHFFFAOYSA-N
XLogP3.26
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
CID 66223940
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine?
The IUPAC name of 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine (CID 4985529) is 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine.
What is the SMILES notation for 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine?
The canonical SMILES for 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine is O=[N+]([O-])c1ccc(CN=C(C2CC2)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine?
The InChIKey is CPXLZHGQSXPVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-16(19)12-6-5-11(13(7-12)17(20)21)8-15-14(9-1-2-9)10-3-4-10/h5-7,9-10H,1-4,8H2.
What are the key properties of 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine?
1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine has a molecular weight of 289.29 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine is sourced from PubChem (CID 4985529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).