N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide

C16H15N3O4 — CID 9390561

IUPACN-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H15N3O4/c1-10-8-14(10)15-7-6-13(23-15)9-17-18-16(20)11-2-4-12(5-3-11)19(21)22/h2-7,9-10,14H,8H2,1H3,(H,18,20)/b17-9-/t10-,14+/m0/s1
InChIKeyVVYUOKCNYQTCSC-LGGYIXCISA-N
MW313.31 g/mol
LogP3.08
Rot. Bonds5

About N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide

N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide (PubChem CID 9390561) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide
PubChem CID9390561
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC NameN-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H15N3O4/c1-10-8-14(10)15-7-6-13(23-15)9-17-18-16(20)11-2-4-12(5-3-11)19(21)22/h2-7,9-10,14H,8H2,1H3,(H,18,20)/b17-9-/t10-,14+/m0/s1
InChIKeyVVYUOKCNYQTCSC-LGGYIXCISA-N
XLogP3.08
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-fluoro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9390659
4-hydroxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391276
sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
CID 44784402
3,4-dimethoxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391704
N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-(phenoxymethyl)benzamide
CID 9391848
4-chloro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-sulfamoylbenzamide
CID 9395667
4-ethoxy-3-methoxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9396092
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
3-methoxy-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9396622
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 5433274
tert-butyl N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamate
CID 9391101
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide (CID 9390561) is N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide is C[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide?
The InChIKey is VVYUOKCNYQTCSC-LGGYIXCISA-N. The full InChI is InChI=1S/C16H15N3O4/c1-10-8-14(10)15-7-6-13(23-15)9-17-18-16(20)11-2-4-12(5-3-11)19(21)22/h2-7,9-10,14H,8H2,1H3,(H,18,20)/b17-9-/t10-,14+/m0/s1.
What are the key properties of N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide?
N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide has a molecular weight of 313.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9390561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).