[(2-methyl-2-nitropropyl)amino]methyl formate

C6H12N2O4 — CID 118152115

IUPAC[(2-methyl-2-nitropropyl)amino]methyl formate
SMILESCC(C)(CNCOC=O)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-6(2,8(10)11)3-7-4-12-5-9/h5,7H,3-4H2,1-2H3
InChIKeyGANJFJXHRWIWJV-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.24
Rot. Bonds6

About [(2-methyl-2-nitropropyl)amino]methyl formate

[(2-methyl-2-nitropropyl)amino]methyl formate (PubChem CID 118152115) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is [(2-methyl-2-nitropropyl)amino]methyl formate.

Molecular Properties

Compound Name[(2-methyl-2-nitropropyl)amino]methyl formate
PubChem CID118152115
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name[(2-methyl-2-nitropropyl)amino]methyl formate
SMILESCC(C)(CNCOC=O)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-6(2,8(10)11)3-7-4-12-5-9/h5,7H,3-4H2,1-2H3
InChIKeyGANJFJXHRWIWJV-UHFFFAOYSA-N
XLogP-0.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

(2-bromo-3-formyloxy-2-nitropropyl) formate
CID 23359447
(2-methyl-2-nitropropyl) sulfite
CID 174843146
butylaminomethyl formate
CID 174618509
N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline
CID 3354533
(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434
1-(methoxymethoxy)-2-methyl-2-nitropropane
CID 21255699
2-methyl-3-(methylamino)-2-nitropropan-1-ol;hydrochloride
CID 86665551
(2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid
CID 89349325
N-(2-methyl-2-nitropropyl)pyridin-3-amine
CID 170985583
2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine
CID 146294091
2-nitrooxyethyl formate
CID 14616602
3-methyl-2-nitrobutane-1,3-diol
CID 88804722

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-2-nitropropyl)amino]methyl formate?
The IUPAC name of [(2-methyl-2-nitropropyl)amino]methyl formate (CID 118152115) is [(2-methyl-2-nitropropyl)amino]methyl formate.
What is the SMILES notation for [(2-methyl-2-nitropropyl)amino]methyl formate?
The canonical SMILES for [(2-methyl-2-nitropropyl)amino]methyl formate is CC(C)(CNCOC=O)[N+](=O)[O-].
What is the InChIKey of [(2-methyl-2-nitropropyl)amino]methyl formate?
The InChIKey is GANJFJXHRWIWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-6(2,8(10)11)3-7-4-12-5-9/h5,7H,3-4H2,1-2H3.
What are the key properties of [(2-methyl-2-nitropropyl)amino]methyl formate?
[(2-methyl-2-nitropropyl)amino]methyl formate has a molecular weight of 176.17 g/mol, XLogP of -0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-2-nitropropyl)amino]methyl formate is sourced from PubChem (CID 118152115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).