cyanomethyl 2-(benzylamino)-5-nitrobenzoate

C16H13N3O4 — CID 27015357

IUPACcyanomethyl 2-(benzylamino)-5-nitrobenzoate
SMILESN#CCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C16H13N3O4/c17-8-9-23-16(20)14-10-13(19(21)22)6-7-15(14)18-11-12-4-2-1-3-5-12/h1-7,10,18H,9,11H2
InChIKeyHGHZNWJMBSWHOG-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.89
Rot. Bonds6

About cyanomethyl 2-(benzylamino)-5-nitrobenzoate

cyanomethyl 2-(benzylamino)-5-nitrobenzoate (PubChem CID 27015357) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is cyanomethyl 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Namecyanomethyl 2-(benzylamino)-5-nitrobenzoate
PubChem CID27015357
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Namecyanomethyl 2-(benzylamino)-5-nitrobenzoate
SMILESN#CCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C16H13N3O4/c17-8-9-23-16(20)14-10-13(19(21)22)6-7-15(14)18-11-12-4-2-1-3-5-12/h1-7,10,18H,9,11H2
InChIKeyHGHZNWJMBSWHOG-UHFFFAOYSA-N
XLogP2.89
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 35772061
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
CID 24518636
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of cyanomethyl 2-(benzylamino)-5-nitrobenzoate (CID 27015357) is cyanomethyl 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for cyanomethyl 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for cyanomethyl 2-(benzylamino)-5-nitrobenzoate is N#CCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of cyanomethyl 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is HGHZNWJMBSWHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-8-9-23-16(20)14-10-13(19(21)22)6-7-15(14)18-11-12-4-2-1-3-5-12/h1-7,10,18H,9,11H2.
What are the key properties of cyanomethyl 2-(benzylamino)-5-nitrobenzoate?
cyanomethyl 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 311.30 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 27015357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).