N-(diaminomethylideneamino)-4-nitrobenzamide

C8H9N5O3 — CID 10632849

IUPACN-(diaminomethylideneamino)-4-nitrobenzamide
SMILESNC(N)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N5O3/c9-8(10)12-11-7(14)5-1-3-6(4-2-5)13(15)16/h1-4H,(H,11,14)(H4,9,10,12)
InChIKeyMBSYNFNOSZBVQV-UHFFFAOYSA-N
MW223.19 g/mol
LogP-0.49
Rot. Bonds3

About N-(diaminomethylideneamino)-4-nitrobenzamide

N-(diaminomethylideneamino)-4-nitrobenzamide (PubChem CID 10632849) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is N-(diaminomethylideneamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(diaminomethylideneamino)-4-nitrobenzamide
PubChem CID10632849
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC NameN-(diaminomethylideneamino)-4-nitrobenzamide
SMILESNC(N)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N5O3/c9-8(10)12-11-7(14)5-1-3-6(4-2-5)13(15)16/h1-4H,(H,11,14)(H4,9,10,12)
InChIKeyMBSYNFNOSZBVQV-UHFFFAOYSA-N
XLogP-0.49
TPSA136.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide
CID 74219905
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
1-(diaminomethylideneamino)-2-(4-nitrophenyl)guanidine
CID 69016333
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
4-nitrobenzohydrazide;hydrochloride
CID 172718286
N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide
CID 136867123
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylideneamino)-4-nitrobenzamide?
The IUPAC name of N-(diaminomethylideneamino)-4-nitrobenzamide (CID 10632849) is N-(diaminomethylideneamino)-4-nitrobenzamide.
What is the SMILES notation for N-(diaminomethylideneamino)-4-nitrobenzamide?
The canonical SMILES for N-(diaminomethylideneamino)-4-nitrobenzamide is NC(N)=NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(diaminomethylideneamino)-4-nitrobenzamide?
The InChIKey is MBSYNFNOSZBVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c9-8(10)12-11-7(14)5-1-3-6(4-2-5)13(15)16/h1-4H,(H,11,14)(H4,9,10,12).
What are the key properties of N-(diaminomethylideneamino)-4-nitrobenzamide?
N-(diaminomethylideneamino)-4-nitrobenzamide has a molecular weight of 223.19 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylideneamino)-4-nitrobenzamide is sourced from PubChem (CID 10632849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).