N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline

C24H22N2O3 — CID 91742657

IUPACN,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/C2=CC(C[N+](=O)[O-])c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C24H22N2O3/c1-25(2)20-11-7-17(8-12-20)9-13-21-15-19(16-26(27)28)24-22-6-4-3-5-18(22)10-14-23(24)29-21/h3-15,19H,16H2,1-2H3/b13-9+
InChIKeyRZXAGPKUGGZSMJ-UKTHLTGXSA-N
MW386.45 g/mol
LogP5.26
Rot. Bonds5

About N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline (PubChem CID 91742657) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline
PubChem CID91742657
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC NameN,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/C2=CC(C[N+](=O)[O-])c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C24H22N2O3/c1-25(2)20-11-7-17(8-12-20)9-13-21-15-19(16-26(27)28)24-22-6-4-3-5-18(22)10-14-23(24)29-21/h3-15,19H,16H2,1-2H3/b13-9+
InChIKeyRZXAGPKUGGZSMJ-UKTHLTGXSA-N
XLogP5.26
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline (CID 91742657) is N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/C2=CC(C[N+](=O)[O-])c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline?
The InChIKey is RZXAGPKUGGZSMJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-25(2)20-11-7-17(8-12-20)9-13-21-15-19(16-26(27)28)24-22-6-4-3-5-18(22)10-14-23(24)29-21/h3-15,19H,16H2,1-2H3/b13-9+.
What are the key properties of N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline has a molecular weight of 386.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[1-(nitromethyl)-1H-benzo[f]chromen-3-yl]ethenyl]aniline is sourced from PubChem (CID 91742657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).