N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide

C17H19N3O3 — CID 5022833

IUPACN-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1C2CCC=CCCC21
InChIInChI=1S/C17H19N3O3/c21-17(16-14-5-3-1-2-4-6-15(14)16)19-18-11-12-7-9-13(10-8-12)20(22)23/h1-2,7-11,14-16H,3-6H2,(H,19,21)
InChIKeyRMHIIYCWEGTONP-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.04
Rot. Bonds4

About N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide

N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide (PubChem CID 5022833) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
PubChem CID5022833
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1C2CCC=CCCC21
InChIInChI=1S/C17H19N3O3/c21-17(16-14-5-3-1-2-4-6-15(14)16)19-18-11-12-7-9-13(10-8-12)20(22)23/h1-2,7-11,14-16H,3-6H2,(H,19,21)
InChIKeyRMHIIYCWEGTONP-UHFFFAOYSA-N
XLogP3.04
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(1R,4Z,8R)-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 11914006
(1R,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 6738899
(1S,4Z,8S)-N-[(Z)-(4-bromophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 7348527
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
N-[(4-cyanophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 2833020
(3S,6R)-N-[(Z)-(4-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6990543
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide?
The IUPAC name of N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide (CID 5022833) is N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide.
What is the SMILES notation for N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide?
The canonical SMILES for N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide is O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1C2CCC=CCCC21.
What is the InChIKey of N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide?
The InChIKey is RMHIIYCWEGTONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17(16-14-5-3-1-2-4-6-15(14)16)19-18-11-12-7-9-13(10-8-12)20(22)23/h1-2,7-11,14-16H,3-6H2,(H,19,21).
What are the key properties of N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide?
N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide is sourced from PubChem (CID 5022833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).