4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid

C13H16N4O7 — CID 141018839

IUPAC4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCCNc1ccc([N+](=O)[O-])c(NC(=O)CCC(=O)O)n1
InChIInChI=1S/C13H16N4O7/c18-10(5-6-12(21)22)16-13-8(17(23)24)3-4-9(15-13)14-7-1-2-11(19)20/h3-4H,1-2,5-7H2,(H,19,20)(H,21,22)(H2,14,15,16,18)
InChIKeyOPTVMYZDSMYHCM-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.07
Rot. Bonds10

About 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid

4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 141018839) has the molecular formula C13H16N4O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID141018839
Molecular FormulaC13H16N4O7
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Name4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCCNc1ccc([N+](=O)[O-])c(NC(=O)CCC(=O)O)n1
InChIInChI=1S/C13H16N4O7/c18-10(5-6-12(21)22)16-13-8(17(23)24)3-4-9(15-13)14-7-1-2-11(19)20/h3-4H,1-2,5-7H2,(H,19,20)(H,21,22)(H2,14,15,16,18)
InChIKeyOPTVMYZDSMYHCM-UHFFFAOYSA-N
XLogP1.07
TPSA171.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid
CID 146560512
4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
CID 66934353
5-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentanamide
CID 106241671
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 115321178
3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
2-methyl-2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propanamide
CID 80819815
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 80943307
N-(6-chloro-3-nitro-2-pyridinyl)-4-ethoxybutanamide
CID 104820471
N-(6-methoxy-3-nitro-2-pyridinyl)pentanamide
CID 19759381
2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
CID 106311526
2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80790516

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid (CID 141018839) is 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid is O=C(O)CCCNc1ccc([N+](=O)[O-])c(NC(=O)CCC(=O)O)n1.
What is the InChIKey of 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is OPTVMYZDSMYHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7/c18-10(5-6-12(21)22)16-13-8(17(23)24)3-4-9(15-13)14-7-1-2-11(19)20/h3-4H,1-2,5-7H2,(H,19,20)(H,21,22)(H2,14,15,16,18).
What are the key properties of 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid?
4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 340.29 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 141018839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).