N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline

C12H11N3O3 — CID 3873452

IUPACN-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
SMILESCC(=NNc1cccc([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C12H11N3O3/c1-9(12-6-3-7-18-12)13-14-10-4-2-5-11(8-10)15(16)17/h2-8,14H,1H3
InChIKeyXEXPFSGKJADPGM-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.02
Rot. Bonds4

About N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline

N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline (PubChem CID 3873452) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
PubChem CID3873452
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC NameN-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
SMILESCC(=NNc1cccc([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C12H11N3O3/c1-9(12-6-3-7-18-12)13-14-10-4-2-5-11(8-10)15(16)17/h2-8,14H,1H3
InChIKeyXEXPFSGKJADPGM-UHFFFAOYSA-N
XLogP3.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.02
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

3-[(2E)-2-[1-(furan-2-yl)ethylidene]hydrazinyl]benzoic acid
CID 16555832
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
CID 9077213
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
N,N-diethyl-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5176935
N-(4-chlorophenyl)-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5112356
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
N-[2-(3-nitroanilino)-2-oxoethyl]furan-2-carboxamide
CID 7965625
[2-methoxy-4-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6049347
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline?
The IUPAC name of N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline (CID 3873452) is N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline?
The canonical SMILES for N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline is CC(=NNc1cccc([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline?
The InChIKey is XEXPFSGKJADPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-9(12-6-3-7-18-12)13-14-10-4-2-5-11(8-10)15(16)17/h2-8,14H,1H3.
What are the key properties of N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline?
N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline has a molecular weight of 245.24 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline is sourced from PubChem (CID 3873452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).