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

C19H21N3O4 — CID 164670559

IUPAC2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
SMILESCCCCNc1nc2oc3ccc(C(C)C)cc3c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c1-4-5-8-20-18-15(22(24)25)10-14-17(23)13-9-12(11(2)3)6-7-16(13)26-19(14)21-18/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyOMRBGQDZQRVCBO-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.58
Rot. Bonds6

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

2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one (PubChem CID 164670559) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
PubChem CID164670559
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
SMILESCCCCNc1nc2oc3ccc(C(C)C)cc3c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c1-4-5-8-20-18-15(22(24)25)10-14-17(23)13-9-12(11(2)3)6-7-16(13)26-19(14)21-18/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyOMRBGQDZQRVCBO-UHFFFAOYSA-N
XLogP4.58
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'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-(benzylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one
CID 164670563
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
4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
CID 114044202
3,5-dinitro-N-octadecylpyridin-2-amine
CID 22155759
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
8-methyl-7-nitro-3-propan-2-yl-N-propylquinolin-2-amine
CID 63525776
2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carbonitrile
CID 20561053

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one?
The IUPAC name of 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one (CID 164670559) is 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one.
What is the SMILES notation for 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one?
The canonical SMILES for 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one is CCCCNc1nc2oc3ccc(C(C)C)cc3c(=O)c2cc1[N+](=O)[O-].
What is the InChIKey of 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one?
The InChIKey is OMRBGQDZQRVCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-4-5-8-20-18-15(22(24)25)10-14-17(23)13-9-12(11(2)3)6-7-16(13)26-19(14)21-18/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one?
2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one has a molecular weight of 355.39 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-3-nitro-7-propan-2-ylchromeno[2,3-b]pyridin-5-one is sourced from PubChem (CID 164670559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).