N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline

C24H22N2O2 — CID 54431747

IUPACN,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline
SMILESCCN(CC)c1ccc(C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C24H22N2O2/c1-3-25(4-2)18-11-9-17(10-12-18)15-23-21-8-6-5-7-20(21)22-14-13-19(26(27)28)16-24(22)23/h5-16H,3-4H2,1-2H3
InChIKeyWHYLOHPDZABACR-UHFFFAOYSA-N
MW370.45 g/mol
LogP6.01
Rot. Bonds5

About N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline

N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline (PubChem CID 54431747) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline
PubChem CID54431747
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC NameN,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline
SMILESCCN(CC)c1ccc(C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C24H22N2O2/c1-3-25(4-2)18-11-9-17(10-12-18)15-23-21-8-6-5-7-20(21)22-14-13-19(26(27)28)16-24(22)23/h5-16H,3-4H2,1-2H3
InChIKeyWHYLOHPDZABACR-UHFFFAOYSA-N
XLogP6.01
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene
CID 102122057
2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene
CID 4650397
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674000
1-[7-acetyl-9-[[4-(diethylamino)phenyl]methylidene]fluoren-2-yl]ethanone
CID 541323
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
CID 102398892
1-[7-acetyl-9-[(4-nitrophenyl)methylidene]fluoren-2-yl]ethanone
CID 46502063
2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile
CID 57117064
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole
CID 92853095
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline (CID 54431747) is N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline is CCN(CC)c1ccc(C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline?
The InChIKey is WHYLOHPDZABACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-3-25(4-2)18-11-9-17(10-12-18)15-23-21-8-6-5-7-20(21)22-14-13-19(26(27)28)16-24(22)23/h5-16H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline?
N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline has a molecular weight of 370.45 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline is sourced from PubChem (CID 54431747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).