1-(3-chloropropoxy)-4-nitronaphthalene

C13H12ClNO3 — CID 63690142

IUPAC1-(3-chloropropoxy)-4-nitronaphthalene
SMILESO=[N+]([O-])c1ccc(OCCCCl)c2ccccc12
InChIInChI=1S/C13H12ClNO3/c14-8-3-9-18-13-7-6-12(15(16)17)10-4-1-2-5-11(10)13/h1-2,4-7H,3,8-9H2
InChIKeyUWGDCDUCKSZRJB-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.76
Rot. Bonds5

About 1-(3-chloropropoxy)-4-nitronaphthalene

1-(3-chloropropoxy)-4-nitronaphthalene (PubChem CID 63690142) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-4-nitronaphthalene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-4-nitronaphthalene
PubChem CID63690142
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name1-(3-chloropropoxy)-4-nitronaphthalene
SMILESO=[N+]([O-])c1ccc(OCCCCl)c2ccccc12
InChIInChI=1S/C13H12ClNO3/c14-8-3-9-18-13-7-6-12(15(16)17)10-4-1-2-5-11(10)13/h1-2,4-7H,3,8-9H2
InChIKeyUWGDCDUCKSZRJB-UHFFFAOYSA-N
XLogP3.76
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278
2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene
CID 63691873
(4-nitronaphthalen-1-yl) hydrogen sulfate
CID 19080010

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-4-nitronaphthalene?
The IUPAC name of 1-(3-chloropropoxy)-4-nitronaphthalene (CID 63690142) is 1-(3-chloropropoxy)-4-nitronaphthalene.
What is the SMILES notation for 1-(3-chloropropoxy)-4-nitronaphthalene?
The canonical SMILES for 1-(3-chloropropoxy)-4-nitronaphthalene is O=[N+]([O-])c1ccc(OCCCCl)c2ccccc12.
What is the InChIKey of 1-(3-chloropropoxy)-4-nitronaphthalene?
The InChIKey is UWGDCDUCKSZRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c14-8-3-9-18-13-7-6-12(15(16)17)10-4-1-2-5-11(10)13/h1-2,4-7H,3,8-9H2.
What are the key properties of 1-(3-chloropropoxy)-4-nitronaphthalene?
1-(3-chloropropoxy)-4-nitronaphthalene has a molecular weight of 265.70 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-4-nitronaphthalene is sourced from PubChem (CID 63690142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).