3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile

C16H13N3O4 — CID 47044501

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
SMILESCc1c(NCc2ccc3c(c2)OCO3)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-10-13(4-12(7-17)5-14(10)19(20)21)18-8-11-2-3-15-16(6-11)23-9-22-15/h2-6,18H,8-9H2,1H3
InChIKeyFXKZFOYXQVEJCU-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.12
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile

3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile (PubChem CID 47044501) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
PubChem CID47044501
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
SMILESCc1c(NCc2ccc3c(c2)OCO3)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-10-13(4-12(7-17)5-14(10)19(20)21)18-8-11-2-3-15-16(6-11)23-9-22-15/h2-6,18H,8-9H2,1H3
InChIKeyFXKZFOYXQVEJCU-UHFFFAOYSA-N
XLogP3.12
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.12
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

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 7941467
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile (CID 47044501) is 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile is Cc1c(NCc2ccc3c(c2)OCO3)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile?
The InChIKey is FXKZFOYXQVEJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10-13(4-12(7-17)5-14(10)19(20)21)18-8-11-2-3-15-16(6-11)23-9-22-15/h2-6,18H,8-9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile?
3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile has a molecular weight of 311.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 47044501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).