ethane;1-(3-methoxypropyl)-2-nitrobenzene

C14H25NO3 — CID 91018205

IUPACethane;1-(3-methoxypropyl)-2-nitrobenzene
SMILESCC.CC.COCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3.2C2H6/c1-14-8-4-6-9-5-2-3-7-10(9)11(12)13;2*1-2/h2-3,5,7H,4,6,8H2,1H3;2*1-2H3
InChIKeyBKPVMFCKAMRETC-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.23
Rot. Bonds5

About ethane;1-(3-methoxypropyl)-2-nitrobenzene

ethane;1-(3-methoxypropyl)-2-nitrobenzene (PubChem CID 91018205) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethane;1-(3-methoxypropyl)-2-nitrobenzene.

Molecular Properties

Compound Nameethane;1-(3-methoxypropyl)-2-nitrobenzene
PubChem CID91018205
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethane;1-(3-methoxypropyl)-2-nitrobenzene
SMILESCC.CC.COCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3.2C2H6/c1-14-8-4-6-9-5-2-3-7-10(9)11(12)13;2*1-2/h2-3,5,7H,4,6,8H2,1H3;2*1-2H3
InChIKeyBKPVMFCKAMRETC-UHFFFAOYSA-N
XLogP4.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
1-(4-bromo-5-methoxypentyl)-2-nitrobenzene
CID 63063168
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene
CID 163971699
3-(2-nitrophenyl)propan-1-amine
CID 15715793
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
1-(bromomethyl)-2-(3-methoxypropyl)benzene
CID 59382353
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
1-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methoxypropyl)-2-nitrobenzene?
The IUPAC name of ethane;1-(3-methoxypropyl)-2-nitrobenzene (CID 91018205) is ethane;1-(3-methoxypropyl)-2-nitrobenzene.
What is the SMILES notation for ethane;1-(3-methoxypropyl)-2-nitrobenzene?
The canonical SMILES for ethane;1-(3-methoxypropyl)-2-nitrobenzene is CC.CC.COCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethane;1-(3-methoxypropyl)-2-nitrobenzene?
The InChIKey is BKPVMFCKAMRETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.2C2H6/c1-14-8-4-6-9-5-2-3-7-10(9)11(12)13;2*1-2/h2-3,5,7H,4,6,8H2,1H3;2*1-2H3.
What are the key properties of ethane;1-(3-methoxypropyl)-2-nitrobenzene?
ethane;1-(3-methoxypropyl)-2-nitrobenzene has a molecular weight of 255.36 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methoxypropyl)-2-nitrobenzene is sourced from PubChem (CID 91018205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).