(Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile

C16H19N5O2 — CID 134123595

IUPAC(Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile
SMILESCC(C)(C)CN/C(C#N)=C(/C#N)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2/c1-16(2,3)11-20-14(9-18)13(8-17)19-10-12-6-4-5-7-15(12)21(22)23/h4-7,19-20H,10-11H2,1-3H3/b14-13-
InChIKeyHQZDUIZPYJCCBZ-YPKPFQOOSA-N
MW313.36 g/mol
LogP2.58
Rot. Bonds6

About (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile

(Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile (PubChem CID 134123595) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile
PubChem CID134123595
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile
SMILESCC(C)(C)CN/C(C#N)=C(/C#N)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2/c1-16(2,3)11-20-14(9-18)13(8-17)19-10-12-6-4-5-7-15(12)21(22)23/h4-7,19-20H,10-11H2,1-3H3/b14-13-
InChIKeyHQZDUIZPYJCCBZ-YPKPFQOOSA-N
XLogP2.58
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
N,N,2,2-tetramethyl-N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 28572568
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine
CID 111609222
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea
CID 97087452
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
CID 111120929
1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol
CID 103838849
N,2,2-trimethyl-3-[(2-nitrophenyl)methylamino]propanamide
CID 103824411
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide
CID 78891109

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile (CID 134123595) is (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile is CC(C)(C)CN/C(C#N)=C(/C#N)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile?
The InChIKey is HQZDUIZPYJCCBZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-16(2,3)11-20-14(9-18)13(8-17)19-10-12-6-4-5-7-15(12)21(22)23/h4-7,19-20H,10-11H2,1-3H3/b14-13-.
What are the key properties of (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile?
(Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile has a molecular weight of 313.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile is sourced from PubChem (CID 134123595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).