2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline

C12H16N2O3 — CID 60721681

IUPAC2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCc1c(NCC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-9-11(5-2-6-12(9)14(15)16)13-8-10-4-3-7-17-10/h2,5-6,10,13H,3-4,7-8H2,1H3
InChIKeyXSEHETNLIZUKTD-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.49
Rot. Bonds4

About 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline

2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 60721681) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID60721681
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCc1c(NCC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-9-11(5-2-6-12(9)14(15)16)13-8-10-4-3-7-17-10/h2,5-6,10,13H,3-4,7-8H2,1H3
InChIKeyXSEHETNLIZUKTD-UHFFFAOYSA-N
XLogP2.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 35289468
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-nitroaniline
CID 79082023
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
2-nitro-N-(oxolan-2-ylmethyl)pyridin-3-amine
CID 115585307
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
CID 81039873
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline
CID 63076052
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 7123560

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline (CID 60721681) is 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline is Cc1c(NCC2CCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is XSEHETNLIZUKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-11(5-2-6-12(9)14(15)16)13-8-10-4-3-7-17-10/h2,5-6,10,13H,3-4,7-8H2,1H3.
What are the key properties of 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline?
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 236.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 60721681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).