sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate

C17H15N2NaO5 — CID 88772713

IUPACsodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate
SMILESCC(C)c1ccc2oc3cc(C(=O)[O-])c(N(C)O)nc3c(=O)c2c1.[Na+]
InChIInChI=1S/C17H16N2O5.Na/c1-8(2)9-4-5-12-10(6-9)15(20)14-13(24-12)7-11(17(21)22)16(18-14)19(3)23;/h4-8,23H,1-3H3,(H,21,22);/q;+1/p-1
InChIKeyKMFRGAIIBNNVAK-UHFFFAOYSA-M
MW350.31 g/mol
LogP-1.34
Rot. Bonds3

About sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate

sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate (PubChem CID 88772713) has the molecular formula C17H15N2NaO5 and a molecular weight of 350.31 g/mol. Its IUPAC name is sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate
PubChem CID88772713
Molecular FormulaC17H15N2NaO5
Molecular Weight350.31 g/mol
Exact Mass350.09
IUPAC Namesodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate
SMILESCC(C)c1ccc2oc3cc(C(=O)[O-])c(N(C)O)nc3c(=O)c2c1.[Na+]
InChIInChI=1S/C17H16N2O5.Na/c1-8(2)9-4-5-12-10(6-9)15(20)14-13(24-12)7-11(17(21)22)16(18-14)19(3)23;/h4-8,23H,1-3H3,(H,21,22);/q;+1/p-1
InChIKeyKMFRGAIIBNNVAK-UHFFFAOYSA-M
XLogP-1.34
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid
CID 54097828
ethyl 2-amino-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate
CID 20563035
2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carbonitrile
CID 20561053
azanium 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
CID 101282936
6,16-di(propan-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149873
4-oxo-6-propan-2-ylchromene-2-carboxylic acid
CID 57348583
2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70513059
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylate
CID 118896349
trimethylsilyl 5-oxo-7-propan-2-yl-2-(trimethylsilylamino)chromeno[2,3-b]pyridine-3-carboxylate
CID 91745178
9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid
CID 12825847
8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylic acid
CID 20561041
disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 13335329

Frequently Asked Questions

What is the IUPAC name of sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate (CID 88772713) is sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate is CC(C)c1ccc2oc3cc(C(=O)[O-])c(N(C)O)nc3c(=O)c2c1.[Na+].
What is the InChIKey of sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate?
The InChIKey is KMFRGAIIBNNVAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O5.Na/c1-8(2)9-4-5-12-10(6-9)15(20)14-13(24-12)7-11(17(21)22)16(18-14)19(3)23;/h4-8,23H,1-3H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate?
sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate has a molecular weight of 350.31 g/mol, XLogP of -1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[hydroxy(methyl)amino]-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 88772713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).