N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline

C16H17N3O2 — CID 105357813

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
SMILESCc1c(NCc2ccc3c(c2)CNC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-11-15(3-2-4-16(11)19(20)21)18-8-12-5-6-13-9-17-10-14(13)7-12/h2-7,17-18H,8-10H2,1H3
InChIKeyIAZDPNRVMMTHLD-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.12
Rot. Bonds4

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline (PubChem CID 105357813) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
PubChem CID105357813
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
SMILESCc1c(NCc2ccc3c(c2)CNC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-11-15(3-2-4-16(11)19(20)21)18-8-12-5-6-13-9-17-10-14(13)7-12/h2-7,17-18H,8-10H2,1H3
InChIKeyIAZDPNRVMMTHLD-UHFFFAOYSA-N
XLogP3.12
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
CID 43804373
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843
5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
CID 105358180
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzenesulfonamide
CID 105357791
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 105357849
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62472587
2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline
CID 18511936
N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline
CID 86586226

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline (CID 105357813) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline is Cc1c(NCc2ccc3c(c2)CNC3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline?
The InChIKey is IAZDPNRVMMTHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-15(3-2-4-16(11)19(20)21)18-8-12-5-6-13-9-17-10-14(13)7-12/h2-7,17-18H,8-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline has a molecular weight of 283.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline is sourced from PubChem (CID 105357813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).