2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile

C17H21N3O3 — CID 129298761

IUPAC2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
SMILESCC1(CC#N)CCc2cc(N3CCOCC3)c([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H21N3O3/c1-17(4-5-18)3-2-13-10-15(19-6-8-23-9-7-19)16(20(21)22)11-14(13)12-17/h10-11H,2-4,6-9,12H2,1H3
InChIKeyLLPFNOMGJJSDLV-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.84
Rot. Bonds3

About 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile

2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile (PubChem CID 129298761) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
PubChem CID129298761
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
SMILESCC1(CC#N)CCc2cc(N3CCOCC3)c([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H21N3O3/c1-17(4-5-18)3-2-13-10-15(19-6-8-23-9-7-19)16(20(21)22)11-14(13)12-17/h10-11H,2-4,6-9,12H2,1H3
InChIKeyLLPFNOMGJJSDLV-UHFFFAOYSA-N
XLogP2.84
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
CID 129284011
4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667
3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide
CID 129298151
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
CID 3094159
2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
CID 133497795

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile (CID 129298761) is 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile is CC1(CC#N)CCc2cc(N3CCOCC3)c([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile?
The InChIKey is LLPFNOMGJJSDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(4-5-18)3-2-13-10-15(19-6-8-23-9-7-19)16(20(21)22)11-14(13)12-17/h10-11H,2-4,6-9,12H2,1H3.
What are the key properties of 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile?
2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile has a molecular weight of 315.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile is sourced from PubChem (CID 129298761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).