(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile

C11H8BrN3O3 — CID 56839602

IUPAC(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2ccc(Br)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H8BrN3O3/c12-6-1-2-10-7(3-6)9(5-15(16)17)8(4-13)11(14)18-10/h1-3,9H,5,14H2/t9-/m1/s1
InChIKeyDKNLYLOFXBAVIP-SECBINFHSA-N
MW310.11 g/mol
LogP1.90
Rot. Bonds2

About (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile

(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile (PubChem CID 56839602) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile
PubChem CID56839602
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Name(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2ccc(Br)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H8BrN3O3/c12-6-1-2-10-7(3-6)9(5-15(16)17)8(4-13)11(14)18-10/h1-3,9H,5,14H2/t9-/m1/s1
InChIKeyDKNLYLOFXBAVIP-SECBINFHSA-N
XLogP1.90
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 72545961
2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 71466901
(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile
CID 102599470
2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile
CID 135002607
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 8613647
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19122075
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19121996
(1S)-3-amino-1-(3-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 6989223
(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126129261
2-amino-4-(4-bromo-2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 5118416
2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 5079449
6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53360973

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile (CID 56839602) is (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2ccc(Br)cc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile?
The InChIKey is DKNLYLOFXBAVIP-SECBINFHSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c12-6-1-2-10-7(3-6)9(5-15(16)17)8(4-13)11(14)18-10/h1-3,9H,5,14H2/t9-/m1/s1.
What are the key properties of (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile?
(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile has a molecular weight of 310.11 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 56839602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).