1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine

C12H13N3O3 — CID 62506135

IUPAC1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine
SMILESCN(Cc1ccco1)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H13N3O3/c1-14(8-10-3-2-6-18-10)12-5-4-9(15(16)17)7-11(12)13/h2-7H,8,13H2,1H3
InChIKeyYSBGGUIBQSFOKY-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.41
Rot. Bonds4

About 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine

1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine (PubChem CID 62506135) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine
PubChem CID62506135
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine
SMILESCN(Cc1ccco1)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H13N3O3/c1-14(8-10-3-2-6-18-10)12-5-4-9(15(16)17)7-11(12)13/h2-7H,8,13H2,1H3
InChIKeyYSBGGUIBQSFOKY-UHFFFAOYSA-N
XLogP2.41
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55511028
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
3-amino-4-ethyl-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 43526678
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
1-N-methyl-1-N-(2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507646
2-[[furan-2-ylmethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]methyl]phenol
CID 86911070
2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid
CID 50894682
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitrobenzoic acid
CID 43396367
N-ethyl-2-fluoro-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 61050877
3,4-dichloro-N-(furan-2-ylmethyl)-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 4792591
4-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 54934467

Frequently Asked Questions

What is the IUPAC name of 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine (CID 62506135) is 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine is CN(Cc1ccco1)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine?
The InChIKey is YSBGGUIBQSFOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-14(8-10-3-2-6-18-10)12-5-4-9(15(16)17)7-11(12)13/h2-7H,8,13H2,1H3.
What are the key properties of 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine?
1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine has a molecular weight of 247.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62506135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).