(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium

C17H19BrN3O3+ — CID 8515540

IUPAC(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+](C)Cc1ccccc1Br
InChIInChI=1S/C17H18BrN3O3/c1-12(20(2)11-13-7-3-4-8-14(13)18)17(22)19-15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/p+1/t12-/m1/s1
InChIKeyGHHLIAZAPNYLOP-GFCCVEGCSA-O
MW393.26 g/mol
LogP2.40
Rot. Bonds6

About (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium

(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 8515540) has the molecular formula C17H19BrN3O3+ and a molecular weight of 393.26 g/mol. Its IUPAC name is (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID8515540
Molecular FormulaC17H19BrN3O3+
Molecular Weight393.26 g/mol
Exact Mass392.06
IUPAC Name(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+](C)Cc1ccccc1Br
InChIInChI=1S/C17H18BrN3O3/c1-12(20(2)11-13-7-3-4-8-14(13)18)17(22)19-15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/p+1/t12-/m1/s1
InChIKeyGHHLIAZAPNYLOP-GFCCVEGCSA-O
XLogP2.40
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromophenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515487
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium
CID 8515511
(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515538
[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8517269
methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302700
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718537
2-(4-bromophenoxy)-N-(2-nitrophenyl)propanamide
CID 2953745
N-(2-bromophenyl)-2-(2-nitrophenyl)acetamide
CID 885126
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 2443661
6-amino-2-methyl-N-(2-nitrophenyl)heptanamide
CID 65290463
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
(2S)-2-naphthalen-1-yloxy-N-(2-nitrophenyl)propanamide
CID 7851042

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium (CID 8515540) is (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium is C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+](C)Cc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is GHHLIAZAPNYLOP-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H18BrN3O3/c1-12(20(2)11-13-7-3-4-8-14(13)18)17(22)19-15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/p+1/t12-/m1/s1.
What are the key properties of (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 393.26 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8515540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).