N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide

C12H15N3O2 — CID 86060258

IUPACN-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide
SMILESCC(C)(C)N(Cc1ccc(C#N)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-12(2,3)14(15(16)17)9-11-6-4-10(8-13)5-7-11/h4-7H,9H2,1-3H3
InChIKeyMCCWWKHUQARWPZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.35
Rot. Bonds3

About N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide

N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide (PubChem CID 86060258) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide.

Molecular Properties

Compound NameN-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide
PubChem CID86060258
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide
SMILESCC(C)(C)N(Cc1ccc(C#N)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-12(2,3)14(15(16)17)9-11-6-4-10(8-13)5-7-11/h4-7H,9H2,1-3H3
InChIKeyMCCWWKHUQARWPZ-UHFFFAOYSA-N
XLogP2.35
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-1-nitropropan-2-yl)benzonitrile
CID 4255416
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile
CID 14788341
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
CID 133384023
2-[(4-cyanophenyl)methyl-propan-2-ylamino]-N-(2-nitrophenyl)acetamide
CID 86866949
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile
CID 75478777
1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 83083709
1-chloro-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 63666179

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide?
The IUPAC name of N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide (CID 86060258) is N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide.
What is the SMILES notation for N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide?
The canonical SMILES for N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide is CC(C)(C)N(Cc1ccc(C#N)cc1)[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide?
The InChIKey is MCCWWKHUQARWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,3)14(15(16)17)9-11-6-4-10(8-13)5-7-11/h4-7H,9H2,1-3H3.
What are the key properties of N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide?
N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide has a molecular weight of 233.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(4-cyanophenyl)methyl]nitramide is sourced from PubChem (CID 86060258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).