1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene

C17H16ClNO2 — CID 63459139

IUPAC1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESO=[N+]([O-])c1cccc(CC2CCc3ccccc3C2Cl)c1
InChIInChI=1S/C17H16ClNO2/c18-17-14(9-8-13-5-1-2-7-16(13)17)10-12-4-3-6-15(11-12)19(20)21/h1-7,11,14,17H,8-10H2
InChIKeySIUZDAKDHIRPMG-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.68
Rot. Bonds3

About 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene

1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 63459139) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID63459139
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESO=[N+]([O-])c1cccc(CC2CCc3ccccc3C2Cl)c1
InChIInChI=1S/C17H16ClNO2/c18-17-14(9-8-13-5-1-2-7-16(13)17)10-12-4-3-6-15(11-12)19(20)21/h1-7,11,14,17H,8-10H2
InChIKeySIUZDAKDHIRPMG-UHFFFAOYSA-N
XLogP4.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-[(3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471251
2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63460223
2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium
CID 6944476
1-chloro-2-[(2,5-dimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459508
1-chloro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 63460579
1-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459141
2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818
1-chloro-2-[(2-chloro-4-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 106869188
1-chloro-2-(cyclopentylmethyl)-1,2,3,4-tetrahydronaphthalene
CID 63459329
1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 110399892

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene (CID 63459139) is 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene is O=[N+]([O-])c1cccc(CC2CCc3ccccc3C2Cl)c1.
What is the InChIKey of 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is SIUZDAKDHIRPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-17-14(9-8-13-5-1-2-7-16(13)17)10-12-4-3-6-15(11-12)19(20)21/h1-7,11,14,17H,8-10H2.
What are the key properties of 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 301.77 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 63459139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).