[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate

C8H7N3O5 — CID 91326336

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
SMILESNC(=NOC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7N3O5/c9-7(10-16-8(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H2,9,10)(H,12,13)
InChIKeyQSTDIJAXVNTEPX-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.91
Rot. Bonds3

About [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate

[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate (PubChem CID 91326336) has the molecular formula C8H7N3O5 and a molecular weight of 225.16 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
PubChem CID91326336
Molecular FormulaC8H7N3O5
Molecular Weight225.16 g/mol
Exact Mass225.04
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
SMILESNC(=NOC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7N3O5/c9-7(10-16-8(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H2,9,10)(H,12,13)
InChIKeyQSTDIJAXVNTEPX-UHFFFAOYSA-N
XLogP0.91
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
CID 92851301
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
CID 6554762
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 19298189
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343568

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate (CID 91326336) is [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate is NC(=NOC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate?
The InChIKey is QSTDIJAXVNTEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O5/c9-7(10-16-8(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H2,9,10)(H,12,13).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate?
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate has a molecular weight of 225.16 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate is sourced from PubChem (CID 91326336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).