N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide

C11H15N3O2 — CID 58689915

IUPACN-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(C(=O)NNC(C)C)cc1
InChIInChI=1S/C11H15N3O2/c1-8(2)12-13-11(15)9-4-6-10(7-5-9)14(3)16/h4-8,12H,3H2,1-2H3,(H,13,15)
InChIKeySMFOREIIGGFBKH-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.17
Rot. Bonds4

About N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide

N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide (PubChem CID 58689915) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide
PubChem CID58689915
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC NameN-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(C(=O)NNC(C)C)cc1
InChIInChI=1S/C11H15N3O2/c1-8(2)12-13-11(15)9-4-6-10(7-5-9)14(3)16/h4-8,12H,3H2,1-2H3,(H,13,15)
InChIKeySMFOREIIGGFBKH-UHFFFAOYSA-N
XLogP1.17
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N'-[1-[2-(4-nitrobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzohydrazide
CID 4275309
4-[(propan-2-ylamino)carbamoyl]-N-propan-2-yliminobenzamide
CID 121440928
propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 57342828
4-nitro-N'-[1-[2-(4-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzohydrazide
CID 4592576
N'-propan-2-ylazulene-2-carbohydrazide;dihydrochloride
CID 175377849
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N-(2-methylpropyl)-2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3402771
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
N'-[(2R)-3-methylbutan-2-yl]benzohydrazide
CID 134967079
4-fluoro-N'-[1-(4-nitrophenyl)ethenyl]benzohydrazide
CID 3644103

Frequently Asked Questions

What is the IUPAC name of N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide?
The IUPAC name of N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide (CID 58689915) is N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide.
What is the SMILES notation for N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide?
The canonical SMILES for N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide is C=[N+]([O-])c1ccc(C(=O)NNC(C)C)cc1.
What is the InChIKey of N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide?
The InChIKey is SMFOREIIGGFBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-8(2)12-13-11(15)9-4-6-10(7-5-9)14(3)16/h4-8,12H,3H2,1-2H3,(H,13,15).
What are the key properties of N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide?
N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide has a molecular weight of 221.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(propan-2-ylamino)carbamoyl]phenyl]methanimine oxide is sourced from PubChem (CID 58689915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).