2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid

C15H19N3O5 — CID 70594808

IUPAC2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid
SMILESCN1CCC2(N)Oc3ccc([N+](=O)[O-])cc3C(CC(=O)O)C2C1
InChIInChI=1S/C15H19N3O5/c1-17-5-4-15(16)12(8-17)10(7-14(19)20)11-6-9(18(21)22)2-3-13(11)23-15/h2-3,6,10,12H,4-5,7-8,16H2,1H3,(H,19,20)
InChIKeyFBGNPWVMVBANJR-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.15
Rot. Bonds3

About 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid

2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid (PubChem CID 70594808) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid
PubChem CID70594808
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid
SMILESCN1CCC2(N)Oc3ccc([N+](=O)[O-])cc3C(CC(=O)O)C2C1
InChIInChI=1S/C15H19N3O5/c1-17-5-4-15(16)12(8-17)10(7-14(19)20)11-6-9(18(21)22)2-3-13(11)23-15/h2-3,6,10,12H,4-5,7-8,16H2,1H3,(H,19,20)
InChIKeyFBGNPWVMVBANJR-UHFFFAOYSA-N
XLogP1.15
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
2-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitrobenzamide
CID 62237807
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-nitrophenol
CID 117381112
2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
CID 79082131
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786

Frequently Asked Questions

What is the IUPAC name of 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid?
The IUPAC name of 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid (CID 70594808) is 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid.
What is the SMILES notation for 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid?
The canonical SMILES for 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid is CN1CCC2(N)Oc3ccc([N+](=O)[O-])cc3C(CC(=O)O)C2C1.
What is the InChIKey of 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid?
The InChIKey is FBGNPWVMVBANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-17-5-4-15(16)12(8-17)10(7-14(19)20)11-6-9(18(21)22)2-3-13(11)23-15/h2-3,6,10,12H,4-5,7-8,16H2,1H3,(H,19,20).
What are the key properties of 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid?
2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid has a molecular weight of 321.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid is sourced from PubChem (CID 70594808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).