2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline

C12H14N2O4 — CID 20689597

IUPAC2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline
SMILESO=[N+]([O-])c1ccccc1N(CC1CO1)C[C@@H]1CO1
InChIInChI=1S/C12H14N2O4/c15-14(16)12-4-2-1-3-11(12)13(5-9-7-17-9)6-10-8-18-10/h1-4,9-10H,5-8H2/t9-,10?/m1/s1
InChIKeyXKFJCSZWDPQBAP-YHMJZVADSA-N
MW250.25 g/mol
LogP1.20
Rot. Bonds6

About 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline

2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline (PubChem CID 20689597) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline
PubChem CID20689597
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline
SMILESO=[N+]([O-])c1ccccc1N(CC1CO1)C[C@@H]1CO1
InChIInChI=1S/C12H14N2O4/c15-14(16)12-4-2-1-3-11(12)13(5-9-7-17-9)6-10-8-18-10/h1-4,9-10H,5-8H2/t9-,10?/m1/s1
InChIKeyXKFJCSZWDPQBAP-YHMJZVADSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 16757129
2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline
CID 71845616
2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
N,N-dichloro-2-nitroaniline
CID 13272655
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-diheptyl-2-nitroaniline
CID 139722585
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline
CID 139782837

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline?
The IUPAC name of 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline (CID 20689597) is 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline.
What is the SMILES notation for 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline?
The canonical SMILES for 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline is O=[N+]([O-])c1ccccc1N(CC1CO1)C[C@@H]1CO1.
What is the InChIKey of 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline?
The InChIKey is XKFJCSZWDPQBAP-YHMJZVADSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-14(16)12-4-2-1-3-11(12)13(5-9-7-17-9)6-10-8-18-10/h1-4,9-10H,5-8H2/t9-,10?/m1/s1.
What are the key properties of 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline?
2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline has a molecular weight of 250.25 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline is sourced from PubChem (CID 20689597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).