N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline

C12H16N2O4 — CID 93423975

IUPACN-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
SMILESCc1cc(NC[C@@H]2COCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9-6-10(2-3-12(9)14(15)16)13-7-11-8-17-4-5-18-11/h2-3,6,11,13H,4-5,7-8H2,1H3/t11-/m1/s1
InChIKeyITFGUDUDWWZHIH-LLVKDONJSA-N
MW252.27 g/mol
LogP1.73
Rot. Bonds4

About N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline

N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline (PubChem CID 93423975) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
PubChem CID93423975
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
SMILESCc1cc(NC[C@@H]2COCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9-6-10(2-3-12(9)14(15)16)13-7-11-8-17-4-5-18-11/h2-3,6,11,13H,4-5,7-8H2,1H3/t11-/m1/s1
InChIKeyITFGUDUDWWZHIH-LLVKDONJSA-N
XLogP1.73
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline
CID 83006108
3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549104
5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline
CID 115555745
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methyl-4-nitroaniline
CID 63682342
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
CID 61012733
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80733269
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438444

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline?
The IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline (CID 93423975) is N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline.
What is the SMILES notation for N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline?
The canonical SMILES for N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline is Cc1cc(NC[C@@H]2COCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline?
The InChIKey is ITFGUDUDWWZHIH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9-6-10(2-3-12(9)14(15)16)13-7-11-8-17-4-5-18-11/h2-3,6,11,13H,4-5,7-8H2,1H3/t11-/m1/s1.
What are the key properties of N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline?
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline has a molecular weight of 252.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline is sourced from PubChem (CID 93423975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).