(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium

C15H15ClN3O3+ — CID 7104104

IUPAC(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O3/c16-12-7-5-11(6-8-12)9-17-10-15(20)18-13-3-1-2-4-14(13)19(21)22/h1-8,17H,9-10H2,(H,18,20)/p+1
InChIKeyJQDOYLRIEYBXQA-UHFFFAOYSA-O
MW320.76 g/mol
LogP1.95
Rot. Bonds6

About (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium

(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium (PubChem CID 7104104) has the molecular formula C15H15ClN3O3+ and a molecular weight of 320.76 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
PubChem CID7104104
Molecular FormulaC15H15ClN3O3+
Molecular Weight320.76 g/mol
Exact Mass320.08
IUPAC Name(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O3/c16-12-7-5-11(6-8-12)9-17-10-15(20)18-13-3-1-2-4-14(13)19(21)22/h1-8,17H,9-10H2,(H,18,20)/p+1
InChIKeyJQDOYLRIEYBXQA-UHFFFAOYSA-O
XLogP1.95
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 51.95
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-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
CID 2893881
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9254285
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
N-(2-nitrophenyl)-2-(4-nitrophenyl)acetamide
CID 3300746
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
2-(4-aminophenyl)-N-(2-nitrophenyl)acetamide
CID 43708294
4-chloro-N-[2-[[2-(2-nitrophenyl)acetyl]amino]phenyl]benzamide
CID 31969807
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2-nitrophenyl)propanamide
CID 8580257
2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-N-(2-nitrophenyl)acetamide
CID 51965724
2-(3,4-difluorophenyl)-N-[2-(2-nitroanilino)-2-oxoethyl]acetamide
CID 84587040
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium (CID 7104104) is (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium is O=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is JQDOYLRIEYBXQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14ClN3O3/c16-12-7-5-11(6-8-12)9-17-10-15(20)18-13-3-1-2-4-14(13)19(21)22/h1-8,17H,9-10H2,(H,18,20)/p+1.
What are the key properties of (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 320.76 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 7104104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).