N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide

C13H15N3O4 — CID 61119589

IUPACN-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCCC(C)(C#N)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-4-13(2,8-14)15-12(17)9-5-6-11(20-3)10(7-9)16(18)19/h5-7H,4H2,1-3H3,(H,15,17)
InChIKeyIQPQPWJLANOFQE-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.03
Rot. Bonds5

About N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide

N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 61119589) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide
PubChem CID61119589
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCCC(C)(C#N)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-4-13(2,8-14)15-12(17)9-5-6-11(20-3)10(7-9)16(18)19/h5-7H,4H2,1-3H3,(H,15,17)
InChIKeyIQPQPWJLANOFQE-UHFFFAOYSA-N
XLogP2.03
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.03
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

3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377
N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 62517246
N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114304700
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
CID 61119021
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide (CID 61119589) is N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide is CCC(C)(C#N)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is IQPQPWJLANOFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-4-13(2,8-14)15-12(17)9-5-6-11(20-3)10(7-9)16(18)19/h5-7H,4H2,1-3H3,(H,15,17).
What are the key properties of N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide?
N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 277.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 61119589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).