(4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile

C17H11N3O6 — CID 8613702

IUPAC(4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H11N3O6/c18-6-11-16(9-2-1-8(21)3-13(9)26-17(11)19)10-4-14-15(25-7-24-14)5-12(10)20(22)23/h1-5,16,21H,7,19H2/t16-/m0/s1
InChIKeyDCYUBUJWTMREKL-INIZCTEOSA-N
MW353.29 g/mol
LogP2.25
Rot. Bonds2

About (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile

(4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile (PubChem CID 8613702) has the molecular formula C17H11N3O6 and a molecular weight of 353.29 g/mol. Its IUPAC name is (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
PubChem CID8613702
Molecular FormulaC17H11N3O6
Molecular Weight353.29 g/mol
Exact Mass353.06
IUPAC Name(4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H11N3O6/c18-6-11-16(9-2-1-8(21)3-13(9)26-17(11)19)10-4-14-15(25-7-24-14)5-12(10)20(22)23/h1-5,16,21H,7,19H2/t16-/m0/s1
InChIKeyDCYUBUJWTMREKL-INIZCTEOSA-N
XLogP2.25
TPSA140.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3688830
(4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1279531
(8R)-6-amino-8-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126104590
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2194496
2-amino-7-hydroxy-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2837584
6-amino-8-naphthalen-1-yl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153308
ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde
CID 159730708
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(8S)-6-amino-8-(2,6-difluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 97037143

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile (CID 8613702) is (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile?
The InChIKey is DCYUBUJWTMREKL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H11N3O6/c18-6-11-16(9-2-1-8(21)3-13(9)26-17(11)19)10-4-14-15(25-7-24-14)5-12(10)20(22)23/h1-5,16,21H,7,19H2/t16-/m0/s1.
What are the key properties of (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile?
(4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile has a molecular weight of 353.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 8613702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).