4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile

C13H16N4O3 — CID 66195148

IUPAC4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
SMILESCCOC1CC(N)C1Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-2-20-12-6-9(15)13(12)16-10-4-3-8(7-14)5-11(10)17(18)19/h3-5,9,12-13,16H,2,6,15H2,1H3
InChIKeyKHLIVJIIMPFCNZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.38
Rot. Bonds5

About 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile

4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile (PubChem CID 66195148) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
PubChem CID66195148
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
SMILESCCOC1CC(N)C1Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-2-20-12-6-9(15)13(12)16-10-4-3-8(7-14)5-11(10)17(18)19/h3-5,9,12-13,16H,2,6,15H2,1H3
InChIKeyKHLIVJIIMPFCNZ-UHFFFAOYSA-N
XLogP1.38
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile
CID 66197260
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
2-[(2-amino-4-ethoxycyclobutyl)amino]-4-methylbenzonitrile
CID 66197058
3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine
CID 66196290
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine
CID 66196688
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 43598978
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
CID 66196866

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile (CID 66195148) is 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile is CCOC1CC(N)C1Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile?
The InChIKey is KHLIVJIIMPFCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-20-12-6-9(15)13(12)16-10-4-3-8(7-14)5-11(10)17(18)19/h3-5,9,12-13,16H,2,6,15H2,1H3.
What are the key properties of 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile?
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 66195148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).