4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile

C16H13N3O4 — CID 16796293

IUPAC4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
SMILESCN(Cc1ccc2c(c1)OCO2)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-18(9-12-3-5-15-16(7-12)23-10-22-15)13-4-2-11(8-17)6-14(13)19(20)21/h2-7H,9-10H2,1H3
InChIKeyNXKYTXLIXJTHMU-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.83
Rot. Bonds4

About 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile

4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile (PubChem CID 16796293) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
PubChem CID16796293
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
SMILESCN(Cc1ccc2c(c1)OCO2)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-18(9-12-3-5-15-16(7-12)23-10-22-15)13-4-2-11(8-17)6-14(13)19(20)21/h2-7H,9-10H2,1H3
InChIKeyNXKYTXLIXJTHMU-UHFFFAOYSA-N
XLogP2.83
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
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-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
CID 47044501
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152
4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
CID 26447751
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 33482990
4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
CID 134051274
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile (CID 16796293) is 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile is CN(Cc1ccc2c(c1)OCO2)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile?
The InChIKey is NXKYTXLIXJTHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-18(9-12-3-5-15-16(7-12)23-10-22-15)13-4-2-11(8-17)6-14(13)19(20)21/h2-7H,9-10H2,1H3.
What are the key properties of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile?
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile has a molecular weight of 311.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 16796293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).