4-(ethylamino)-3-nitrobenzonitrile;formic acid

C10H11N3O4 — CID 143924089

IUPAC4-(ethylamino)-3-nitrobenzonitrile;formic acid
SMILESCCNc1ccc(C#N)cc1[N+](=O)[O-].O=CO
InChIInChI=1S/C9H9N3O2.CH2O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14;2-1-3/h3-5,11H,2H2,1H3;1H,(H,2,3)
InChIKeyMISDJFUTUPPNRP-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.60
Rot. Bonds3

About 4-(ethylamino)-3-nitrobenzonitrile;formic acid

4-(ethylamino)-3-nitrobenzonitrile;formic acid (PubChem CID 143924089) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-(ethylamino)-3-nitrobenzonitrile;formic acid.

Molecular Properties

Compound Name4-(ethylamino)-3-nitrobenzonitrile;formic acid
PubChem CID143924089
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name4-(ethylamino)-3-nitrobenzonitrile;formic acid
SMILESCCNc1ccc(C#N)cc1[N+](=O)[O-].O=CO
InChIInChI=1S/C9H9N3O2.CH2O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14;2-1-3/h3-5,11H,2H2,1H3;1H,(H,2,3)
InChIKeyMISDJFUTUPPNRP-UHFFFAOYSA-N
XLogP1.60
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
CID 23882023
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-nitrobenzonitrile;formic acid?
The IUPAC name of 4-(ethylamino)-3-nitrobenzonitrile;formic acid (CID 143924089) is 4-(ethylamino)-3-nitrobenzonitrile;formic acid.
What is the SMILES notation for 4-(ethylamino)-3-nitrobenzonitrile;formic acid?
The canonical SMILES for 4-(ethylamino)-3-nitrobenzonitrile;formic acid is CCNc1ccc(C#N)cc1[N+](=O)[O-].O=CO.
What is the InChIKey of 4-(ethylamino)-3-nitrobenzonitrile;formic acid?
The InChIKey is MISDJFUTUPPNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2.CH2O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14;2-1-3/h3-5,11H,2H2,1H3;1H,(H,2,3).
What are the key properties of 4-(ethylamino)-3-nitrobenzonitrile;formic acid?
4-(ethylamino)-3-nitrobenzonitrile;formic acid has a molecular weight of 237.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-nitrobenzonitrile;formic acid is sourced from PubChem (CID 143924089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).