2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one

C22H19N3O4 — CID 164670563

IUPAC2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
SMILESCC(C)c1ccc2oc3nc(NCc4ccccc4)c([N+](=O)[O-])cc3c(=O)c2c1
InChIInChI=1S/C22H19N3O4/c1-13(2)15-8-9-19-16(10-15)20(26)17-11-18(25(27)28)21(24-22(17)29-19)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,24)
InChIKeyKLVKGRULWSZOJL-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.98
Rot. Bonds5

About 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one

2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one (PubChem CID 164670563) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
PubChem CID164670563
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
SMILESCC(C)c1ccc2oc3nc(NCc4ccccc4)c([N+](=O)[O-])cc3c(=O)c2c1
InChIInChI=1S/C22H19N3O4/c1-13(2)15-8-9-19-16(10-15)20(26)17-11-18(25(27)28)21(24-22(17)29-19)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,24)
InChIKeyKLVKGRULWSZOJL-UHFFFAOYSA-N
XLogP4.98
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-(ethylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
CID 164670561
2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
CID 164670559
3-nitro-2-(propylamino)chromeno[2,3-b]pyridin-5-one
CID 164670558
2-(furan-2-ylmethylamino)-3-nitrochromeno[2,3-b]pyridin-5-one
CID 164670550
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
azanium 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
CID 101282936
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
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine
CID 24743147

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one?
The IUPAC name of 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one (CID 164670563) is 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one.
What is the SMILES notation for 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one?
The canonical SMILES for 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one is CC(C)c1ccc2oc3nc(NCc4ccccc4)c([N+](=O)[O-])cc3c(=O)c2c1.
What is the InChIKey of 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one?
The InChIKey is KLVKGRULWSZOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-13(2)15-8-9-19-16(10-15)20(26)17-11-18(25(27)28)21(24-22(17)29-19)23-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,24).
What are the key properties of 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one?
2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one has a molecular weight of 389.41 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one is sourced from PubChem (CID 164670563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).