benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine

C12H16N2O6 — CID 174924013

IUPACbenzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
SMILESCC(N)CN.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.C3H10N2/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-3(5)2-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);3H,2,4-5H2,1H3
InChIKeyKLXZAGMKRNZFCN-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.07
Rot. Bonds4

About benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine

benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine (PubChem CID 174924013) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
PubChem CID174924013
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Namebenzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
SMILESCC(N)CN.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.C3H10N2/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-3(5)2-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);3H,2,4-5H2,1H3
InChIKeyKLXZAGMKRNZFCN-UHFFFAOYSA-N
XLogP0.07
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 66646410
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4-[(2R)-2-aminopropyl]-3-iodobenzoic acid
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4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine (CID 174924013) is benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine is CC(N)CN.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine?
The InChIKey is KLXZAGMKRNZFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C3H10N2/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-3(5)2-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);3H,2,4-5H2,1H3.
What are the key properties of benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine?
benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine has a molecular weight of 284.27 g/mol, XLogP of 0.07, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine is sourced from PubChem (CID 174924013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).