N,N-diethylethanamine;3-nitrophthalic acid

C14H20N2O6 — CID 173102006

IUPACN,N-diethylethanamine;3-nitrophthalic acid
SMILESCCN(CC)CC.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H5NO6.C6H15N/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;1-4-7(5-2)6-3/h1-3H,(H,10,11)(H,12,13);4-6H2,1-3H3
InChIKeyAEAWZMAMESUUNB-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.34
Rot. Bonds6

About N,N-diethylethanamine;3-nitrophthalic acid

N,N-diethylethanamine;3-nitrophthalic acid (PubChem CID 173102006) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is N,N-diethylethanamine;3-nitrophthalic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;3-nitrophthalic acid
PubChem CID173102006
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC NameN,N-diethylethanamine;3-nitrophthalic acid
SMILESCCN(CC)CC.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H5NO6.C6H15N/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;1-4-7(5-2)6-3/h1-3H,(H,10,11)(H,12,13);4-6H2,1-3H3
InChIKeyAEAWZMAMESUUNB-UHFFFAOYSA-N
XLogP2.34
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

CID 70569621
CID 70569621
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sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
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CID 174749266
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CID 19891435
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
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CID 139660057
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
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CID 15943

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-nitrophthalic acid?
The IUPAC name of N,N-diethylethanamine;3-nitrophthalic acid (CID 173102006) is N,N-diethylethanamine;3-nitrophthalic acid.
What is the SMILES notation for N,N-diethylethanamine;3-nitrophthalic acid?
The canonical SMILES for N,N-diethylethanamine;3-nitrophthalic acid is CCN(CC)CC.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of N,N-diethylethanamine;3-nitrophthalic acid?
The InChIKey is AEAWZMAMESUUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO6.C6H15N/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;1-4-7(5-2)6-3/h1-3H,(H,10,11)(H,12,13);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3-nitrophthalic acid?
N,N-diethylethanamine;3-nitrophthalic acid has a molecular weight of 312.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-nitrophthalic acid is sourced from PubChem (CID 173102006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).