2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile

C11H8N4O3 — CID 43122011

IUPAC2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O3/c12-3-5-14(6-4-13)10-2-1-9(8-16)7-11(10)15(17)18/h1-2,7-8H,5-6H2
InChIKeyRRUXULGZDWILRW-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.26
Rot. Bonds5

About 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile

2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile (PubChem CID 43122011) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile.

Molecular Properties

Compound Name2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
PubChem CID43122011
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O3/c12-3-5-14(6-4-13)10-2-1-9(8-16)7-11(10)15(17)18/h1-2,7-8H,5-6H2
InChIKeyRRUXULGZDWILRW-UHFFFAOYSA-N
XLogP1.26
TPSA111.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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

3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
3-(4-formyl-N-methyl-2-nitroanilino)benzonitrile
CID 62971785
4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde
CID 60658726
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
CID 60913384
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde
CID 54995395
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-bromo-3-nitrobenzaldehyde
CID 808792
4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
CID 61422393
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275
2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile
CID 7661919
2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65495440

Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile?
The IUPAC name of 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile (CID 43122011) is 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile.
What is the SMILES notation for 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile?
The canonical SMILES for 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile is N#CCN(CC#N)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile?
The InChIKey is RRUXULGZDWILRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c12-3-5-14(6-4-13)10-2-1-9(8-16)7-11(10)15(17)18/h1-2,7-8H,5-6H2.
What are the key properties of 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile?
2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile has a molecular weight of 244.21 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile is sourced from PubChem (CID 43122011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).