N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide

C8H8N6O5 — CID 74219905

IUPACN-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide
SMILESNC(=NNC(=O)c1ccc([N+](=O)[O-])cc1)N[N+](=O)[O-]
InChIInChI=1S/C8H8N6O5/c9-8(12-14(18)19)11-10-7(15)5-1-3-6(4-2-5)13(16)17/h1-4H,(H,10,15)(H3,9,11,12)
InChIKeyADTLWTBVHRBGQB-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.66
Rot. Bonds4

About N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide

N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide (PubChem CID 74219905) has the molecular formula C8H8N6O5 and a molecular weight of 268.19 g/mol. Its IUPAC name is N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide
PubChem CID74219905
Molecular FormulaC8H8N6O5
Molecular Weight268.19 g/mol
Exact Mass268.06
IUPAC NameN-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide
SMILESNC(=NNC(=O)c1ccc([N+](=O)[O-])cc1)N[N+](=O)[O-]
InChIInChI=1S/C8H8N6O5/c9-8(12-14(18)19)11-10-7(15)5-1-3-6(4-2-5)13(16)17/h1-4H,(H,10,15)(H3,9,11,12)
InChIKeyADTLWTBVHRBGQB-UHFFFAOYSA-N
XLogP-0.66
TPSA165.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
4-nitrobenzohydrazide;hydrochloride
CID 172718286
N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide
CID 136867123
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-diazenyl-4-nitrobenzamide
CID 141438284
1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
CID 45481981

Frequently Asked Questions

What is the IUPAC name of N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide?
The IUPAC name of N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide (CID 74219905) is N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide?
The canonical SMILES for N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide is NC(=NNC(=O)c1ccc([N+](=O)[O-])cc1)N[N+](=O)[O-].
What is the InChIKey of N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide?
The InChIKey is ADTLWTBVHRBGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O5/c9-8(12-14(18)19)11-10-7(15)5-1-3-6(4-2-5)13(16)17/h1-4H,(H,10,15)(H3,9,11,12).
What are the key properties of N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide?
N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide has a molecular weight of 268.19 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 74219905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).