N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline

C12H12N2O3 — CID 14182881

IUPACN-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
SMILESCc1ccc(CNc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O3/c1-9-6-7-10(17-9)8-13-11-4-2-3-5-12(11)14(15)16/h2-7,13H,8H2,1H3
InChIKeyPCBQPPFVNOTKSQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.11
Rot. Bonds4

About N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline

N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline (PubChem CID 14182881) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
PubChem CID14182881
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
SMILESCc1ccc(CNc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O3/c1-9-6-7-10(17-9)8-13-11-4-2-3-5-12(11)14(15)16/h2-7,13H,8H2,1H3
InChIKeyPCBQPPFVNOTKSQ-UHFFFAOYSA-N
XLogP3.11
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
CID 62344545
1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80832675
N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine
CID 55081882
2-iodo-N-[(5-methylfuran-2-yl)methyl]aniline
CID 28978222
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[2-[(5-methylfuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 43744046
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
CID 43719623
6-hydrazinyl-N-[(5-methylfuran-2-yl)methyl]-3-nitropyridin-2-amine
CID 80919528
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline (CID 14182881) is N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline is Cc1ccc(CNc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline?
The InChIKey is PCBQPPFVNOTKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9-6-7-10(17-9)8-13-11-4-2-3-5-12(11)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline?
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline has a molecular weight of 232.24 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 14182881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).