N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride

C9H14ClN3O3 — CID 66690758

IUPACN'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3.ClH/c10-5-6-11-7-15-9-4-2-1-3-8(9)12(13)14;/h1-4,11H,5-7,10H2;1H
InChIKeyXTQNGAVDPMLPBE-UHFFFAOYSA-N
MW247.68 g/mol
LogP0.90
Rot. Bonds6

About N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride

N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 66690758) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride
PubChem CID66690758
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC NameN'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3.ClH/c10-5-6-11-7-15-9-4-2-1-3-8(9)12(13)14;/h1-4,11H,5-7,10H2;1H
InChIKeyXTQNGAVDPMLPBE-UHFFFAOYSA-N
XLogP0.90
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

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CID 25180908
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CID 119407258
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
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CID 151853711
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4-(2-nitrophenyl)butan-1-amine;hydrochloride
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3-(2-nitrophenyl)propan-1-amine
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[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047

Frequently Asked Questions

What is the IUPAC name of N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride (CID 66690758) is N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride is Cl.NCCNCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is XTQNGAVDPMLPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3.ClH/c10-5-6-11-7-15-9-4-2-1-3-8(9)12(13)14;/h1-4,11H,5-7,10H2;1H.
What are the key properties of N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride?
N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 247.68 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-nitrophenoxy)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 66690758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).