[amino-(2-nitrobenzoyl)amino] cyanoformate

C9H6N4O5 — CID 91114229

IUPAC[amino-(2-nitrobenzoyl)amino] cyanoformate
SMILESN#CC(=O)ON(N)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H6N4O5/c10-5-8(14)18-12(11)9(15)6-3-1-2-4-7(6)13(16)17/h1-4H,11H2
InChIKeyOUEYCRGGOINJLJ-UHFFFAOYSA-N
MW250.17 g/mol
LogP-0.11
Rot. Bonds2

About [amino-(2-nitrobenzoyl)amino] cyanoformate

[amino-(2-nitrobenzoyl)amino] cyanoformate (PubChem CID 91114229) has the molecular formula C9H6N4O5 and a molecular weight of 250.17 g/mol. Its IUPAC name is [amino-(2-nitrobenzoyl)amino] cyanoformate.

Molecular Properties

Compound Name[amino-(2-nitrobenzoyl)amino] cyanoformate
PubChem CID91114229
Molecular FormulaC9H6N4O5
Molecular Weight250.17 g/mol
Exact Mass250.03
IUPAC Name[amino-(2-nitrobenzoyl)amino] cyanoformate
SMILESN#CC(=O)ON(N)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H6N4O5/c10-5-8(14)18-12(11)9(15)6-3-1-2-4-7(6)13(16)17/h1-4H,11H2
InChIKeyOUEYCRGGOINJLJ-UHFFFAOYSA-N
XLogP-0.11
TPSA139.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

cyano 2-nitrobenzoate
CID 154624336
N-methoxy-N-methyl-2-nitrobenzamide
CID 4779158
2-(2-nitrobenzoyl)propanedinitrile
CID 71441241
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
benzene;2-nitrobenzoic acid
CID 19891435
(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide
CID 54716787
1-nitro-2-[1-[1-(2-nitrophenyl)ethenoxy]ethenyl]benzene
CID 22352871
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide
CID 54790308

Frequently Asked Questions

What is the IUPAC name of [amino-(2-nitrobenzoyl)amino] cyanoformate?
The IUPAC name of [amino-(2-nitrobenzoyl)amino] cyanoformate (CID 91114229) is [amino-(2-nitrobenzoyl)amino] cyanoformate.
What is the SMILES notation for [amino-(2-nitrobenzoyl)amino] cyanoformate?
The canonical SMILES for [amino-(2-nitrobenzoyl)amino] cyanoformate is N#CC(=O)ON(N)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [amino-(2-nitrobenzoyl)amino] cyanoformate?
The InChIKey is OUEYCRGGOINJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O5/c10-5-8(14)18-12(11)9(15)6-3-1-2-4-7(6)13(16)17/h1-4H,11H2.
What are the key properties of [amino-(2-nitrobenzoyl)amino] cyanoformate?
[amino-(2-nitrobenzoyl)amino] cyanoformate has a molecular weight of 250.17 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2-nitrobenzoyl)amino] cyanoformate is sourced from PubChem (CID 91114229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).