(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate

C11H13N3O5-2 — CID 59286407

IUPAC(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate
SMILESCC(=O)NCCNC([O-])([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c1-8(15)12-5-6-13-11(16,17)9-3-2-4-10(7-9)14(18)19/h2-4,7,13H,5-6H2,1H3,(H,12,15)/q-2
InChIKeyHPJWMFDYJPETLG-UHFFFAOYSA-N
MW267.24 g/mol
LogP-1.85
Rot. Bonds6

About (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate

(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate (PubChem CID 59286407) has the molecular formula C11H13N3O5-2 and a molecular weight of 267.24 g/mol. Its IUPAC name is (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate.

Molecular Properties

Compound Name(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate
PubChem CID59286407
Molecular FormulaC11H13N3O5-2
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate
SMILESCC(=O)NCCNC([O-])([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c1-8(15)12-5-6-13-11(16,17)9-3-2-4-10(7-9)14(18)19/h2-4,7,13H,5-6H2,1H3,(H,12,15)/q-2
InChIKeyHPJWMFDYJPETLG-UHFFFAOYSA-N
XLogP-1.85
TPSA130.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 121062107
2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide
CID 67656070
N-[2-[2-(2-acetamidoethoxy)-4-nitrophenoxy]ethyl]acetamide
CID 5311932
1-nitro-3-(trichloromethyl)benzene
CID 2777269
(3-nitrophenyl)-diphenylmethanol
CID 2936242
5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide
CID 175868158
acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate
CID 174367935

Frequently Asked Questions

What is the IUPAC name of (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate?
The IUPAC name of (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate (CID 59286407) is (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate.
What is the SMILES notation for (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate?
The canonical SMILES for (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate is CC(=O)NCCNC([O-])([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate?
The InChIKey is HPJWMFDYJPETLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-8(15)12-5-6-13-11(16,17)9-3-2-4-10(7-9)14(18)19/h2-4,7,13H,5-6H2,1H3,(H,12,15)/q-2.
What are the key properties of (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate?
(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate has a molecular weight of 267.24 g/mol, XLogP of -1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidoethylamino)-(3-nitrophenyl)methanediolate is sourced from PubChem (CID 59286407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).