2-(4-cyano-N-methyl-2-nitroanilino)acetic acid

C10H9N3O4 — CID 43517319

IUPAC2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
SMILESCN(CC(=O)O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4/c1-12(6-10(14)15)8-3-2-7(5-11)4-9(8)13(16)17/h2-4H,6H2,1H3,(H,14,15)
InChIKeyIIHHRLASEOFBNY-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.99
Rot. Bonds4

About 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid

2-(4-cyano-N-methyl-2-nitroanilino)acetic acid (PubChem CID 43517319) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
PubChem CID43517319
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
SMILESCN(CC(=O)O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4/c1-12(6-10(14)15)8-3-2-7(5-11)4-9(8)13(16)17/h2-4H,6H2,1H3,(H,14,15)
InChIKeyIIHHRLASEOFBNY-UHFFFAOYSA-N
XLogP0.99
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
CID 122052210
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
CID 26447751

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid?
The IUPAC name of 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid (CID 43517319) is 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid is CN(CC(=O)O)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid?
The InChIKey is IIHHRLASEOFBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-12(6-10(14)15)8-3-2-7(5-11)4-9(8)13(16)17/h2-4H,6H2,1H3,(H,14,15).
What are the key properties of 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid?
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid has a molecular weight of 235.20 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-N-methyl-2-nitroanilino)acetic acid is sourced from PubChem (CID 43517319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).