N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline

C12H12N2O4 — CID 43720039

IUPACN-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1ccco1
InChIInChI=1S/C12H12N2O4/c1-17-12-7-9(14(15)16)4-5-11(12)13-8-10-3-2-6-18-10/h2-7,13H,8H2,1H3
InChIKeyRZKPYVUQYWGBIX-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.81
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline

N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline (PubChem CID 43720039) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
PubChem CID43720039
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC NameN-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1ccco1
InChIInChI=1S/C12H12N2O4/c1-17-12-7-9(14(15)16)4-5-11(12)13-8-10-3-2-6-18-10/h2-7,13H,8H2,1H3
InChIKeyRZKPYVUQYWGBIX-UHFFFAOYSA-N
XLogP2.81
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
2-(furan-2-ylmethylamino)-5-nitrobenzoate
CID 7202536
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid
CID 18858543
2-(furan-2-ylmethylsulfanyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 112781013
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
N-(furan-2-ylmethyl)-2-(2-methyl-4-nitroanilino)acetamide
CID 78815640
2-(4-fluoro-5-methoxy-2-nitroanilino)-N-(furan-2-ylmethyl)acetamide
CID 75379407
1-(furan-2-ylmethyl)-3-[2-[2-[(2-methoxy-5-nitrophenyl)carbamoyl]hydrazinyl]-2-oxoethyl]urea
CID 4613437
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline?
The IUPAC name of N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline (CID 43720039) is N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline?
The canonical SMILES for N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline?
The InChIKey is RZKPYVUQYWGBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-12-7-9(14(15)16)4-5-11(12)13-8-10-3-2-6-18-10/h2-7,13H,8H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline?
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline has a molecular weight of 248.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline is sourced from PubChem (CID 43720039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).