[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone

C21H16N2O5 — CID 4780108

IUPAC[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O5/c24-21(15-4-2-1-3-5-15)16-7-8-17(18(11-16)23(25)26)22-12-14-6-9-19-20(10-14)28-13-27-19/h1-11,22H,12-13H2
InChIKeyFMMAKEXJZAGXQY-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.17
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone

[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone (PubChem CID 4780108) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
PubChem CID4780108
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O5/c24-21(15-4-2-1-3-5-15)16-7-8-17(18(11-16)23(25)26)22-12-14-6-9-19-20(10-14)28-13-27-19/h1-11,22H,12-13H2
InChIKeyFMMAKEXJZAGXQY-UHFFFAOYSA-N
XLogP4.17
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 7257393
3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
CID 62905782
[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone
CID 52764738
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 24561615
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone (CID 4780108) is [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone?
The InChIKey is FMMAKEXJZAGXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-21(15-4-2-1-3-5-15)16-7-8-17(18(11-16)23(25)26)22-12-14-6-9-19-20(10-14)28-13-27-19/h1-11,22H,12-13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone?
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone has a molecular weight of 376.37 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 4780108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).