2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate

C17H17N3O5 — CID 174533895

IUPAC2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate
SMILESCCC(=O)OC.Nc1cccc([N+](=O)[O-])c1C(=O)Nc1c2cccc1-2
InChIInChI=1S/C13H9N3O3.C4H8O2/c14-9-5-2-6-10(16(18)19)11(9)13(17)15-12-7-3-1-4-8(7)12;1-3-4(5)6-2/h1-6H,14H2,(H,15,17);3H2,1-2H3
InChIKeyHEIJUQRJFGGNQN-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.98
Rot. Bonds4

About 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate

2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate (PubChem CID 174533895) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate.

Molecular Properties

Compound Name2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate
PubChem CID174533895
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate
SMILESCCC(=O)OC.Nc1cccc([N+](=O)[O-])c1C(=O)Nc1c2cccc1-2
InChIInChI=1S/C13H9N3O3.C4H8O2/c14-9-5-2-6-10(16(18)19)11(9)13(17)15-12-7-3-1-4-8(7)12;1-3-4(5)6-2/h1-6H,14H2,(H,15,17);3H2,1-2H3
InChIKeyHEIJUQRJFGGNQN-UHFFFAOYSA-N
XLogP2.98
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-(2-amino-6-nitrophenyl)acetamide
CID 67947056
2-amino-N-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide
CID 110016320
potassium 2-amino-6-nitrobenzoate
CID 71764475
methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate
CID 170375217
2-nitroaniline;propanoic acid
CID 175475481
2-amino-N-[(2-hydroxycyclopentyl)methyl]-6-nitrobenzamide
CID 110014804
2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
CID 110016581
methanethione;methyl propanoate;2-nitrobenzaldehyde
CID 175428149
2-amino-N-[(1-hydroxycycloheptyl)methyl]-6-nitrobenzamide
CID 110014673
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate?
The IUPAC name of 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate (CID 174533895) is 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate.
What is the SMILES notation for 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate?
The canonical SMILES for 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate is CCC(=O)OC.Nc1cccc([N+](=O)[O-])c1C(=O)Nc1c2cccc1-2.
What is the InChIKey of 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate?
The InChIKey is HEIJUQRJFGGNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3.C4H8O2/c14-9-5-2-6-10(16(18)19)11(9)13(17)15-12-7-3-1-4-8(7)12;1-3-4(5)6-2/h1-6H,14H2,(H,15,17);3H2,1-2H3.
What are the key properties of 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate?
2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate has a molecular weight of 343.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-6-nitrobenzamide;methyl propanoate is sourced from PubChem (CID 174533895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).